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

C43H61NO4 — CID 118617401

IUPACbenzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate
SMILESC[C@H](CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C43H61NO4/c1-30(27-44(5)41(46)48-29-33-17-10-7-11-18-33)13-12-14-31(2)40-39(45)26-38-36-20-19-34-25-35(47-28-32-15-8-6-9-16-32)21-23-42(34,3)37(36)22-24-43(38,40)4/h6-11,15-19,30-31,35-40,45H,12-14,20-29H2,1-5H3/t30-,31-,35+,36-,37+,38+,39+,40+,42+,43+/m1/s1
InChIKeyPVAHYBCAKUZJHT-ZSBGHNCUSA-N
MW655.96 g/mol
LogP9.83
Rot. Bonds12

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

benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate (PubChem CID 118617401) has the molecular formula C43H61NO4 and a molecular weight of 655.96 g/mol. Its IUPAC name is benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate
PubChem CID118617401
Molecular FormulaC43H61NO4
Molecular Weight655.96 g/mol
Exact Mass655.46
IUPAC Namebenzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate
SMILESC[C@H](CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C43H61NO4/c1-30(27-44(5)41(46)48-29-33-17-10-7-11-18-33)13-12-14-31(2)40-39(45)26-38-36-20-19-34-25-35(47-28-32-15-8-6-9-16-32)21-23-42(34,3)37(36)22-24-43(38,40)4/h6-11,15-19,30-31,35-40,45H,12-14,20-29H2,1-5H3/t30-,31-,35+,36-,37+,38+,39+,40+,42+,43+/m1/s1
InChIKeyPVAHYBCAKUZJHT-ZSBGHNCUSA-N
XLogP9.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.96
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate 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

(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
benzyl [(3S,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] carbonate
CID 99570459
benzyl [(3S,8R,9R,10R,13R,14S,17S)-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] carbonate
CID 11885718
(3S,8S,9S,10R,13S,16S,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]phenanthrene-3,16-diol
CID 129224121
(3S,8S,9S,10R,13S,14S,16S,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]phenanthrene-3,16-diol
CID 57274845
[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-7-(2-oxohydrazinyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57367504
[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2,2-dimethylpropanoate
CID 135011605
1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 129162808
1-(10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 19803406
(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 169437905
[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] 3-phenylpropanoate
CID 4190064
(3S,8S,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 162930706

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate (CID 118617401) is benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate is C[C@H](CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)CN(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate?
The InChIKey is PVAHYBCAKUZJHT-ZSBGHNCUSA-N. The full InChI is InChI=1S/C43H61NO4/c1-30(27-44(5)41(46)48-29-33-17-10-7-11-18-33)13-12-14-31(2)40-39(45)26-38-36-20-19-34-25-35(47-28-32-15-8-6-9-16-32)21-23-42(34,3)37(36)22-24-43(38,40)4/h6-11,15-19,30-31,35-40,45H,12-14,20-29H2,1-5H3/t30-,31-,35+,36-,37+,38+,39+,40+,42+,43+/m1/s1.
What are the key properties of benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate?
benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate has a molecular weight of 655.96 g/mol, XLogP of 9.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate is sourced from PubChem (CID 118617401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).