methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate

C47H64Cl2O6 — CID 11803434

About methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate

methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate (PubChem CID 11803434) has the molecular formula C47H64Cl2O6 and a molecular weight of 795.93 g/mol. Its IUPAC name is methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate
• PubChem CID: 11803434
• Molecular Formula: C47H64Cl2O6
• Molecular Weight: 795.93 g/mol
• Exact Mass: 794.41
• IUPAC Name: methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate
• SMILES: COC(=O)c1cc(C(=CCC[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c2cc(Cl)c(O)c(C(=O)OC)c2)cc(Cl)c1O
• InChI: InChI=1S/C47H64Cl2O6/c1-27(2)10-8-11-28(3)37-16-17-38-34-15-14-32-22-29(18-20-46(32,4)39(34)19-21-47(37,38)5)12-9-13-33(30-23-35(44(52)54-6)42(50)40(48)25-30)31-24-36(45(53)55-7)43(51)41(49)26-31/h13,23-29,32,34,37-39,50-51H,8-12,14-22H2,1-7H3/t28-,29+,32?,34+,37-,38+,39+,46+,47-/m1/s1
• InChIKey: HPSKJNANJFIHTK-WIOIIYIASA-N
• XLogP: 12.93
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.93
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate?

The IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate (CID 11803434) is methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate.

What is the SMILES notation for methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate?

The canonical SMILES for methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate is COC(=O)c1cc(C(=CCC[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c2cc(Cl)c(O)c(C(=O)OC)c2)cc(Cl)c1O.

What is the InChIKey of methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate?

The InChIKey is HPSKJNANJFIHTK-WIOIIYIASA-N. The full InChI is InChI=1S/C47H64Cl2O6/c1-27(2)10-8-11-28(3)37-16-17-38-34-15-14-32-22-29(18-20-46(32,4)39(34)19-21-47(37,38)5)12-9-13-33(30-23-35(44(52)54-6)42(50)40(48)25-30)31-24-36(45(53)55-7)43(51)41(49)26-31/h13,23-29,32,34,37-39,50-51H,8-12,14-22H2,1-7H3/t28-,29+,32?,34+,37-,38+,39+,46+,47-/m1/s1.

What are the key properties of methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate?

methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate has a molecular weight of 795.93 g/mol, XLogP of 12.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-5-[1-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoate is sourced from PubChem (CID 11803434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).