1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C35H44O4 — CID 90189029

IUPAC1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C(Cc4ccccc4)C=C4CC(O)(OCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H44O4/c1-23(36)29-13-14-30-32-26(19-24-7-5-4-6-8-24)20-27-21-35(38,39-22-25-9-11-28(37)12-10-25)18-17-33(27,2)31(32)15-16-34(29,30)3/h4-12,20,26,29-32,37-38H,13-19,21-22H2,1-3H3/t26?,29-,30+,31+,32+,33+,34-,35?/m1/s1
InChIKeyAELUJXOSQRYDQU-IYUNDFQTSA-N
MW528.73 g/mol
LogP7.23
Rot. Bonds6

About 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 90189029) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID90189029
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C(Cc4ccccc4)C=C4CC(O)(OCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H44O4/c1-23(36)29-13-14-30-32-26(19-24-7-5-4-6-8-24)20-27-21-35(38,39-22-25-9-11-28(37)12-10-25)18-17-33(27,2)31(32)15-16-34(29,30)3/h4-12,20,26,29-32,37-38H,13-19,21-22H2,1-3H3/t26?,29-,30+,31+,32+,33+,34-,35?/m1/s1
InChIKeyAELUJXOSQRYDQU-IYUNDFQTSA-N
XLogP7.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 90189029) is 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3C(Cc4ccccc4)C=C4CC(O)(OCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is AELUJXOSQRYDQU-IYUNDFQTSA-N. The full InChI is InChI=1S/C35H44O4/c1-23(36)29-13-14-30-32-26(19-24-7-5-4-6-8-24)20-27-21-35(38,39-22-25-9-11-28(37)12-10-25)18-17-33(27,2)31(32)15-16-34(29,30)3/h4-12,20,26,29-32,37-38H,13-19,21-22H2,1-3H3/t26?,29-,30+,31+,32+,33+,34-,35?/m1/s1.
What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 528.73 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 90189029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).