(9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

C114H124O8 — CID 159730725

IUPAC(9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@@]12CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CCc1cc(O)ccc12.C[C@]12CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CCc1cc(O)ccc12.Cc1cc(O)cc2c1[C@@]1(Cc3ccccc3)CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CC2.Cc1cc(O)cc2c1[C@]1(Cc3ccccc3)CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CC2
InChIInChI=1S/2C32H34O2.2C25H28O2/c2*1-22-16-26(33)17-25-12-13-28-29-18-27(34)21-31(29,19-23-8-4-2-5-9-23)14-15-32(28,30(22)25)20-24-10-6-3-7-11-24;2*1-24-11-12-25(15-17-5-3-2-4-6-17)16-20(27)14-23(25)22(24)9-7-18-13-19(26)8-10-21(18)24/h2*2-11,16-17,27,33-34H,12-15,18-21H2,1H3;2*2-6,8,10,13,20,26-27H,7,9,11-12,14-16H2,1H3/t27-,31+,32+;27-,31+,32-;20-,24+,25+;20-,24-,25+/m1111/s1
InChIKeyNBEWRRIJVOBPSS-NJLLZJBASA-N
MW1622.24 g/mol
LogP23.34
Rot. Bonds12

About (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

(9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 159730725) has the molecular formula C114H124O8 and a molecular weight of 1622.24 g/mol. Its IUPAC name is (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID159730725
Molecular FormulaC114H124O8
Molecular Weight1622.24 g/mol
Exact Mass1620.93
IUPAC Name(9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC[C@@]12CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CCc1cc(O)ccc12.C[C@]12CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CCc1cc(O)ccc12.Cc1cc(O)cc2c1[C@@]1(Cc3ccccc3)CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CC2.Cc1cc(O)cc2c1[C@]1(Cc3ccccc3)CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CC2
InChIInChI=1S/2C32H34O2.2C25H28O2/c2*1-22-16-26(33)17-25-12-13-28-29-18-27(34)21-31(29,19-23-8-4-2-5-9-23)14-15-32(28,30(22)25)20-24-10-6-3-7-11-24;2*1-24-11-12-25(15-17-5-3-2-4-6-17)16-20(27)14-23(25)22(24)9-7-18-13-19(26)8-10-21(18)24/h2*2-11,16-17,27,33-34H,12-15,18-21H2,1H3;2*2-6,8,10,13,20,26-27H,7,9,11-12,14-16H2,1H3/t27-,31+,32+;27-,31+,32-;20-,24+,25+;20-,24-,25+/m1111/s1
InChIKeyNBEWRRIJVOBPSS-NJLLZJBASA-N
XLogP23.34
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.24
LogP ≤ 523.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol with MolForge

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Related Compounds

(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 156531418
(9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 177379433
(9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 168831710
(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine
CID 166832905
(16S)-9-ethyl-4-methyl-13-pentyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 163543668
1-[(4-hydroxyphenyl)methyl]-1-methyl-2,3-dihydroinden-5-ol
CID 162670528
(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 159225197
(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580774
4-[1-(aminomethyl)cyclopropyl]-3-methylphenol
CID 83695876
(2R,3R,4aR,10aR)-2-benzyl-4a-ethyl-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 58742309
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750
(9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 163883258

Frequently Asked Questions

What is the IUPAC name of (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (CID 159730725) is (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is C[C@@]12CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CCc1cc(O)ccc12.C[C@]12CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CCc1cc(O)ccc12.Cc1cc(O)cc2c1[C@@]1(Cc3ccccc3)CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CC2.Cc1cc(O)cc2c1[C@]1(Cc3ccccc3)CC[C@]3(Cc4ccccc4)C[C@H](O)CC3=C1CC2.
What is the InChIKey of (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is NBEWRRIJVOBPSS-NJLLZJBASA-N. The full InChI is InChI=1S/2C32H34O2.2C25H28O2/c2*1-22-16-26(33)17-25-12-13-28-29-18-27(34)21-31(29,19-23-8-4-2-5-9-23)14-15-32(28,30(22)25)20-24-10-6-3-7-11-24;2*1-24-11-12-25(15-17-5-3-2-4-6-17)16-20(27)14-23(25)22(24)9-7-18-13-19(26)8-10-21(18)24/h2*2-11,16-17,27,33-34H,12-15,18-21H2,1H3;2*2-6,8,10,13,20,26-27H,7,9,11-12,14-16H2,1H3/t27-,31+,32+;27-,31+,32-;20-,24+,25+;20-,24-,25+/m1111/s1.
What are the key properties of (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
(9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 1622.24 g/mol, XLogP of 23.34, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 159730725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).