[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate

C34H50ClNO2 — CID 11947000

IUPAC[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Nc5cccc(Cl)c5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C34H50ClNO2/c1-22(2)8-6-9-23(3)29-14-15-30-28-13-12-24-20-27(38-32(37)36-26-11-7-10-25(35)21-26)16-18-33(24,4)31(28)17-19-34(29,30)5/h7,10-12,21-23,27-31H,6,8-9,13-20H2,1-5H3,(H,36,37)/t23-,27-,28+,29+,30-,31+,33-,34+/m0/s1
InChIKeyOQKBINPASXJKLA-UUBRMWGXSA-N
MW540.23 g/mol
LogP10.30
Rot. Bonds7

About [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate

[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate (PubChem CID 11947000) has the molecular formula C34H50ClNO2 and a molecular weight of 540.23 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate
PubChem CID11947000
Molecular FormulaC34H50ClNO2
Molecular Weight540.23 g/mol
Exact Mass539.35
IUPAC Name[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Nc5cccc(Cl)c5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C34H50ClNO2/c1-22(2)8-6-9-23(3)29-14-15-30-28-13-12-24-20-27(38-32(37)36-26-11-7-10-25(35)21-26)16-18-33(24,4)31(28)17-19-34(29,30)5/h7,10-12,21-23,27-31H,6,8-9,13-20H2,1-5H3,(H,36,37)/t23-,27-,28+,29+,30-,31+,33-,34+/m0/s1
InChIKeyOQKBINPASXJKLA-UUBRMWGXSA-N
XLogP10.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.23
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3,4-dichlorophenyl)carbamate
CID 124897042
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[[6-[[4-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenyl]carbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 122382184
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chlorobenzoate
CID 124897689
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]phenoxy]phenyl]carbamate
CID 102227640
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 155049096
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-methanidylcarbamate;yttrium(3+)
CID 18335772
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-dichlorobenzoate
CID 124899399
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 99573263
2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid
CID 174284741
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 147841236
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
CID 112758562

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate?
The IUPAC name of [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate (CID 11947000) is [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate?
The canonical SMILES for [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)Nc5cccc(Cl)c5)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate?
The InChIKey is OQKBINPASXJKLA-UUBRMWGXSA-N. The full InChI is InChI=1S/C34H50ClNO2/c1-22(2)8-6-9-23(3)29-14-15-30-28-13-12-24-20-27(38-32(37)36-26-11-7-10-25(35)21-26)16-18-33(24,4)31(28)17-19-34(29,30)5/h7,10-12,21-23,27-31H,6,8-9,13-20H2,1-5H3,(H,36,37)/t23-,27-,28+,29+,30-,31+,33-,34+/m0/s1.
What are the key properties of [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate?
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate has a molecular weight of 540.23 g/mol, XLogP of 10.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 11947000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).