methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate

C49H68Cl2O6 — CID 10440471

IUPACmethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCC[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=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
InChIKeyOKVUEISQBAMYCI-JFOGLNRWSA-N
MW823.98 g/mol
LogP13.53
Rot. Bonds14

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

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate (PubChem CID 10440471) 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,5S,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-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate
PubChem CID10440471
Molecular FormulaC49H68Cl2O6
Molecular Weight823.98 g/mol
Exact Mass822.44
IUPAC Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCC[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=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
InChIKeyOKVUEISQBAMYCI-JFOGLNRWSA-N
XLogP13.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.98
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate?
The IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate (CID 10440471) is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-methoxybenzoate is COC(=O)c1cc(C(=CCC[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)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,5S,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-methoxybenzoate?
The InChIKey is OKVUEISQBAMYCI-JFOGLNRWSA-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,5S,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-methoxybenzoate?
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,5S,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-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,5S,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-methoxybenzoate is sourced from PubChem (CID 10440471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).