16398499
  -OEChem-04282423362D

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    5.1846    0.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2279    4.5549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1380    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1614    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6436    4.8838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7866   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9351   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8848    6.5162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0707    7.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -5.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -5.7870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 42 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16398499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAaIAAAA8SIECAAAAAFiAAAAAHgAQCAAAD3zxgAcCCALABgCIAqBSAAAAAAAgAAAACIEIAEgTFBIAoQAnUAAH0ACfIQP46PyPgAAAAAAAAABAAAAAAAAAAQAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-11-spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[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>,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>a</I><I>S</I>,11<I>b</I><I>R</I>)-3&apos;,6&apos;,10,11<I>b</I>-tetramethyl-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6<I>a</I>,6<I>b</I>,7,8,11<I>a</I>-decahydrobenzo[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]-11-one

> <PUBCHEM_IUPAC_NAME>
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HYDDDNUKNMMWBD-VPLHBGEQSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
587.34581752

> <PUBCHEM_MOLECULAR_FORMULA>
C33H49NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
587.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC7C(C(C(C(O7)CO)O)O)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=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
587.34581752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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
10  43  5
11  44  6
12  45  6
14  27  5
16  32  5
21  51  6
23  54  5
31  3  5
37  3  5
33  36  6
40  42  5
38  5  6
39  6  5
41  7  6

$$$$
