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

C32H42O4 — CID 10719875

IUPACethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[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/C32H42O4/c1-5-36-29(34)23-8-6-22(7-9-23)14-17-32(35)19-18-30(3)24(20-32)10-11-25-27-13-12-26(21(2)33)31(27,4)16-15-28(25)30/h6-9,24-28,35H,5,10-13,15-16,18-20H2,1-4H3/t24-,25+,26-,27+,28+,30+,31-,32-/m1/s1
InChIKeyMWTJRIFJTFLPGT-LEWFILGVSA-N
MW490.68 g/mol
LogP6.19
Rot. Bonds3

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

ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate (PubChem CID 10719875) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate
PubChem CID10719875
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Nameethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[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/C32H42O4/c1-5-36-29(34)23-8-6-22(7-9-23)14-17-32(35)19-18-30(3)24(20-32)10-11-25-27-13-12-26(21(2)33)31(27,4)16-15-28(25)30/h6-9,24-28,35H,5,10-13,15-16,18-20H2,1-4H3/t24-,25+,26-,27+,28+,30+,31-,32-/m1/s1
InChIKeyMWTJRIFJTFLPGT-LEWFILGVSA-N
XLogP6.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.19
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,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate (CID 10719875) is ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#C[C@@]2(O)CC[C@@]3(C)[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,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate?
The InChIKey is MWTJRIFJTFLPGT-LEWFILGVSA-N. The full InChI is InChI=1S/C32H42O4/c1-5-36-29(34)23-8-6-22(7-9-23)14-17-32(35)19-18-30(3)24(20-32)10-11-25-27-13-12-26(21(2)33)31(27,4)16-15-28(25)30/h6-9,24-28,35H,5,10-13,15-16,18-20H2,1-4H3/t24-,25+,26-,27+,28+,30+,31-,32-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate?
ethyl 4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate has a molecular weight of 490.68 g/mol, XLogP of 6.19, 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,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]benzoate is sourced from PubChem (CID 10719875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).