3083381
  -OEChem-04282423252D

 73 78  0     1  0  0  0  0  0999 V2000
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    5.7172    0.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -4.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -3.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252    1.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817   -1.3644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0422   -1.8622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9582    0.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0573   -2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3650   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1641   -3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    1.3702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2852   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582    1.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131   -1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -2.9084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5570    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5511    2.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  1  0  0  0
  1 24  1  0  0  0  0
 10  2  1  1  0  0  0
  2 62  1  0  0  0  0
  3 20  2  0  0  0  0
 26  4  1  1  0  0  0
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 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 27  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 29  1  1  0  0  0
 19 46  1  0  0  0  0
 21 26  1  0  0  0  0
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 29 63  1  0  0  0  0
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 30 31  1  0  0  0  0
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 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAaIAAAA8YIEAAAAAAHjAAAAAHgAQCAAAD3zhgAYCAALABgCIAoBQAAAAAAAgAAAACIEIAAgCFBIAoAAHUAAGkACYMAO6zPDPgAAAAAAAAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethyl-spiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethyl-5-spiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,3&apos;<I>R</I>,3&apos;<I>a</I><I>S</I>,4<I>a</I><I>S</I>,6&apos;<I>S</I>,6<I>a</I><I>S</I>,6<I>b</I><I>S</I>,7&apos;<I>a</I><I>R</I>,9<I>R</I>,11<I>R</I>,11<I>a</I><I>S</I>,11<I>b</I><I>R</I>)-3,11-dihydroxy-3&apos;,6&apos;,10,11<I>b</I>-tetramethylspiro[1,2,3,4,4<I>a</I>,6,6<I>a</I>,6<I>b</I>,7,8,11,11<I>a</I>-dodecahydrobenzo[a]fluorene-9,2&apos;-3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydro-3<I>H</I>-furo[3,2-b]pyridine]-5-one

> <PUBCHEM_IUPAC_NAME>
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3',6',10,11b-tetramethyl-3,11-bis(oxidanyl)spiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethyl-spiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15+,16-,17-,18-,19+,21+,23+,24-,25-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NURPXYQPDMVKOY-RUKZUWONSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
443.30355879

> <PUBCHEM_MOLECULAR_FORMULA>
C27H41NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
443.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5[C@H](C4=C3C)O)C)O)C)NC1

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.30355879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  1  5
12  37  6
19  29  5
10  2  5
22  49  6
24  53  5
30  32  6
26  4  5
6  33  6
7  34  5
8  23  5
9  35  6

$$$$
