methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate

C48H65Cl2NO7 — CID 22210647

IUPACmethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CC(=O)NC2CC[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(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=1S/C48H65Cl2NO7/c1-27(2)11-10-12-28(3)37-15-16-38-33-14-13-31-25-32(17-19-47(31,4)39(33)18-20-48(37,38)5)51-42(52)26-34(29-21-35(45(53)57-8)43(55-6)40(49)23-29)30-22-36(46(54)58-9)44(56-7)41(50)24-30/h21-24,26-28,31-33,37-39H,10-20,25H2,1-9H3,(H,51,52)/t28-,31?,32?,33+,37-,38+,39+,47+,48-/m1/s1
InChIKeyOZFOORAEYMFHFJ-IVOPOQJSSA-N
MW838.95 g/mol
LogP11.62
Rot. Bonds13

About methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate (PubChem CID 22210647) has the molecular formula C48H65Cl2NO7 and a molecular weight of 838.95 g/mol. Its IUPAC name is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate
PubChem CID22210647
Molecular FormulaC48H65Cl2NO7
Molecular Weight838.95 g/mol
Exact Mass837.41
IUPAC Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CC(=O)NC2CC[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(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=1S/C48H65Cl2NO7/c1-27(2)11-10-12-28(3)37-15-16-38-33-14-13-31-25-32(17-19-47(31,4)39(33)18-20-48(37,38)5)51-42(52)26-34(29-21-35(45(53)57-8)43(55-6)40(49)23-29)30-22-36(46(54)58-9)44(56-7)41(50)24-30/h21-24,26-28,31-33,37-39H,10-20,25H2,1-9H3,(H,51,52)/t28-,31?,32?,33+,37-,38+,39+,47+,48-/m1/s1
InChIKeyOZFOORAEYMFHFJ-IVOPOQJSSA-N
XLogP11.62
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.95
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate (CID 22210647) is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate is COC(=O)c1cc(C(=CC(=O)NC2CC[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(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)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate?
The InChIKey is OZFOORAEYMFHFJ-IVOPOQJSSA-N. The full InChI is InChI=1S/C48H65Cl2NO7/c1-27(2)11-10-12-28(3)37-15-16-38-33-14-13-31-25-32(17-19-47(31,4)39(33)18-20-48(37,38)5)51-42(52)26-34(29-21-35(45(53)57-8)43(55-6)40(49)23-29)30-22-36(46(54)58-9)44(56-7)41(50)24-30/h21-24,26-28,31-33,37-39H,10-20,25H2,1-9H3,(H,51,52)/t28-,31?,32?,33+,37-,38+,39+,47+,48-/m1/s1.
What are the key properties of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate?
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate has a molecular weight of 838.95 g/mol, XLogP of 11.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[[(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]amino]-3-oxoprop-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 22210647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).