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

C30H40O3 — CID 70060915

IUPAC2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCc1ccc(C#CC2(O)CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(=O)CO)[C@@]5(C)CC[C@@H]43)C2)cc1
InChIInChI=1S/C30H40O3/c1-20-4-6-21(7-5-20)12-15-30(33)17-16-28(2)22(18-30)8-9-23-24-10-11-26(27(32)19-31)29(24,3)14-13-25(23)28/h4-7,22-26,31,33H,8-11,13-14,16-19H2,1-3H3/t22?,23-,24-,25-,26+,28-,29-,30?/m0/s1
InChIKeyYPCDSAHCEQXXEN-OURVVQLLSA-N
MW448.65 g/mol
LogP5.30
Rot. Bonds2

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

2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 70060915) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID70060915
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCc1ccc(C#CC2(O)CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(=O)CO)[C@@]5(C)CC[C@@H]43)C2)cc1
InChIInChI=1S/C30H40O3/c1-20-4-6-21(7-5-20)12-15-30(33)17-16-28(2)22(18-30)8-9-23-24-10-11-26(27(32)19-31)29(24,3)14-13-25(23)28/h4-7,22-26,31,33H,8-11,13-14,16-19H2,1-3H3/t22?,23-,24-,25-,26+,28-,29-,30?/m0/s1
InChIKeyYPCDSAHCEQXXEN-OURVVQLLSA-N
XLogP5.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-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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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-3-[2-(4-aminophenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70053191
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-[2-(4-chlorophenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70063484
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69464728
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(5-acetylthiophen-2-yl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 18391403
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69461687
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 87482545
1-[(3R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 54307682
(3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 69462190
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989
1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 163423553
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[2-(4-chlorophenyl)ethynyl]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 99566067

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 70060915) is 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-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 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is Cc1ccc(C#CC2(O)CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(=O)CO)[C@@]5(C)CC[C@@H]43)C2)cc1.
What is the InChIKey of 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is YPCDSAHCEQXXEN-OURVVQLLSA-N. The full InChI is InChI=1S/C30H40O3/c1-20-4-6-21(7-5-20)12-15-30(33)17-16-28(2)22(18-30)8-9-23-24-10-11-26(27(32)19-31)29(24,3)14-13-25(23)28/h4-7,22-26,31,33H,8-11,13-14,16-19H2,1-3H3/t22?,23-,24-,25-,26+,28-,29-,30?/m0/s1.
What are the key properties of 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-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 448.65 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-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 70060915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).