ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate

C31H40O4 — CID 10695946

IUPACethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C[C@@]2(O)CC[C@H]3[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIInChI=1S/C31H40O4/c1-4-35-29(33)22-7-5-21(6-8-22)13-17-31(34)18-15-24-23(19-31)9-10-26-25(24)14-16-30(3)27(20(2)32)11-12-28(26)30/h5-8,23-28,34H,4,9-12,14-16,18-19H2,1-3H3/t23-,24+,25-,26-,27-,28+,30-,31-/m1/s1
InChIKeyKABZGKRVBMZEGT-JIEKYQNDSA-N
MW476.66 g/mol
LogP5.80
Rot. Bonds3

About ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate

ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate (PubChem CID 10695946) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate
PubChem CID10695946
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Nameethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C[C@@]2(O)CC[C@H]3[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1
InChIInChI=1S/C31H40O4/c1-4-35-29(33)22-7-5-21(6-8-22)13-17-31(34)18-15-24-23(19-31)9-10-26-25(24)14-16-30(3)27(20(2)32)11-12-28(26)30/h5-8,23-28,34H,4,9-12,14-16,18-19H2,1-3H3/t23-,24+,25-,26-,27-,28+,30-,31-/m1/s1
InChIKeyKABZGKRVBMZEGT-JIEKYQNDSA-N
XLogP5.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Betamethasone Benzoate
CID 5282492
Benzodrocortisone
CID 119845
Dihydrotestosterone benzoate
CID 13987
Cholesteryl Benzoate
CID 2723613
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 54761938
Scopadiol
CID 44559645
Ncx-1015
CID 101123241
Testosterone benzoate
CID 101474
Scopadulciol
CID 44559641
17-Oxaandrost-5-ene-3beta-yl-p-fluorobenzoate (2)
CID 78210072
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-[2-(4-acetylphenyl)ethynyl]-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10599511
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(3-acetylphenyl)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 10623852

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate (CID 10695946) is ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#C[C@@]2(O)CC[C@H]3[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1.
What is the InChIKey of ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate?
The InChIKey is KABZGKRVBMZEGT-JIEKYQNDSA-N. The full InChI is InChI=1S/C31H40O4/c1-4-35-29(33)22-7-5-21(6-8-22)13-17-31(34)18-15-24-23(19-31)9-10-26-25(24)14-16-30(3)27(20(2)32)11-12-28(26)30/h5-8,23-28,34H,4,9-12,14-16,18-19H2,1-3H3/t23-,24+,25-,26-,27-,28+,30-,31-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate?
ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate has a molecular weight of 476.66 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl]benzoate is sourced from PubChem (CID 10695946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).