1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C29H38O3 — CID 10670494

IUPAC1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H38O3/c1-19(30)24-10-11-25-23-9-6-21-18-29(32,15-12-20-4-7-22(31)8-5-20)17-16-27(21,2)26(23)13-14-28(24,25)3/h4-5,7-8,21,23-26,31-32H,6,9-11,13-14,16-18H2,1-3H3/t21-,23+,24-,25+,26+,27+,28-,29-/m1/s1
InChIKeyIHWVNKFFPAUIBB-NAADWKJOSA-N
MW434.62 g/mol
LogP5.72
Rot. Bonds1

About 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 10670494) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID10670494
Molecular FormulaC29H38O3
Molecular Weight434.62 g/mol
Exact Mass434.28
IUPAC Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H38O3/c1-19(30)24-10-11-25-23-9-6-21-18-29(32,15-12-20-4-7-22(31)8-5-20)17-16-27(21,2)26(23)13-14-28(24,25)3/h4-5,7-8,21,23-26,31-32H,6,9-11,13-14,16-18H2,1-3H3/t21-,23+,24-,25+,26+,27+,28-,29-/m1/s1
InChIKeyIHWVNKFFPAUIBB-NAADWKJOSA-N
XLogP5.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 10670494) is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is IHWVNKFFPAUIBB-NAADWKJOSA-N. The full InChI is InChI=1S/C29H38O3/c1-19(30)24-10-11-25-23-9-6-21-18-29(32,15-12-20-4-7-22(31)8-5-20)17-16-27(21,2)26(23)13-14-28(24,25)3/h4-5,7-8,21,23-26,31-32H,6,9-11,13-14,16-18H2,1-3H3/t21-,23+,24-,25+,26+,27+,28-,29-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 434.62 g/mol, XLogP of 5.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 10670494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).