methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate

C49H68Cl2O6 — CID 11969926

About methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate (PubChem CID 11969926) has the molecular formula C49H68Cl2O6 and a molecular weight of 823.98 g/mol. Its IUPAC name is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate
• PubChem CID: 11969926
• Molecular Formula: C49H68Cl2O6
• Molecular Weight: 823.98 g/mol
• Exact Mass: 822.44
• IUPAC Name: methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate
• SMILES: COC(=O)c1cc(C(=CCC[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
• InChI: InChI=1S/C49H68Cl2O6/c1-29(2)12-10-13-30(3)39-18-19-40-36-17-16-34-24-31(20-22-48(34,4)41(36)21-23-49(39,40)5)14-11-15-35(32-25-37(46(52)56-8)44(54-6)42(50)27-32)33-26-38(47(53)57-9)45(55-7)43(51)28-33/h15,25-31,34,36,39-41H,10-14,16-24H2,1-9H3/t30-,31+,34?,36+,39-,40?,41?,48+,49-/m1/s1
• InChIKey: OKVUEISQBAMYCI-HIGAXDDPSA-N
• XLogP: 13.53
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate?

The IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate (CID 11969926) is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate.

What is the SMILES notation for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate?

The canonical SMILES for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate is COC(=O)c1cc(C(=CCC[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC.

What is the InChIKey of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate?

The InChIKey is OKVUEISQBAMYCI-HIGAXDDPSA-N. The full InChI is InChI=1S/C49H68Cl2O6/c1-29(2)12-10-13-30(3)39-18-19-40-36-17-16-34-24-31(20-22-48(34,4)41(36)21-23-49(39,40)5)14-11-15-35(32-25-37(46(52)56-8)44(54-6)42(50)27-32)33-26-38(47(53)57-9)45(55-7)43(51)28-33/h15,25-31,34,36,39-41H,10-14,16-24H2,1-9H3/t30-,31+,34?,36+,39-,40?,41?,48+,49-/m1/s1.

What are the key properties of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate?

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate has a molecular weight of 823.98 g/mol, XLogP of 13.53, 14 rotatable bonds, 0 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-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate is sourced from PubChem (CID 11969926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).