101408354
  -OEChem-09042503412D

 90 94  0     1  0  0  0  0  0999 V2000
    6.5270    1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591   -0.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4831   -0.4108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1251    0.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4750   -1.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2752   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0191    1.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3771   -1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251    1.1169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0191   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.0021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5562    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9940    2.7154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4908    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6084   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251    3.2723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8689    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7950    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185    3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.5211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9798   -2.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9644    0.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1342   -0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4038    0.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4891    0.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3343    0.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    1.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -3.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -3.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787   -2.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    3.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    3.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8189    2.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5335    4.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9064    4.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2936    4.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  6  0  0  0
  1 36  1  0  0  0  0
 26  2  1  6  0  0  0
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 13 23  1  0  0  0  0
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 15 28  1  0  0  0  0
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 16 22  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  6  0  0  0
 18 33  1  0  0  0  0
 19 27  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 29  1  0  0  0  0
 23 34  1  1  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 30  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  6  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 38  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101408354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgABBYAIQACUAAFoAAIIAOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetoxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>R</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,11<I>R</I>,12<I>S</I>,12<I>a</I><I>R</I>,14<I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-3-acetyloxy-14-methoxy-4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,12,14<I>b</I>-heptamethyl-2,3,4<I>a</I>,5,6,7,8,9,10,11,12,12<I>a</I>,14,14<I>a</I>-tetradecahydro-1<I>H</I>-picene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetyloxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetoxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H52O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(37-9)27-30(5)14-12-25(38-21(3)34)33(8,28(35)36)24(30)11-15-32(27,31)7/h18-20,23-27H,10-17H2,1-9H3,(H,35,36)/t19-,20+,23-,24-,25-,26+,27-,29-,30+,31-,32-,33-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UGDPGYPVLYJZKD-UNNBUEOJSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
528.38147475

> <PUBCHEM_MOLECULAR_FORMULA>
C33H52O5

> <PUBCHEM_MOLECULAR_WEIGHT>
528.8

> <PUBCHEM_SMILES>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)OC)[C@@H]2[C@H]1C)C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)OC)C2C1C)C)C

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.38147475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  6
10  40  6
13  43  5
15  31  5
18  32  6
26  2  6
23  34  5
29  35  6
6  21  5
7  39  6
8  24  5
9  25  6

$$$$
