[(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate

C27H32N2O4 — CID 145476833

IUPAC[(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate
SMILESCC(=O)C1CCC2C3C=CC4=CC(=O)CC[C@@]4(C)C3C(OC(=O)Nc3ccccn3)CC12C
InChIInChI=1S/C27H32N2O4/c1-16(30)20-9-10-21-19-8-7-17-14-18(31)11-12-26(17,2)24(19)22(15-27(20,21)3)33-25(32)29-23-6-4-5-13-28-23/h4-8,13-14,19-22,24H,9-12,15H2,1-3H3,(H,28,29,32)/t19?,20?,21?,22?,24?,26-,27?/m1/s1
InChIKeyCLZCFNJHZVSTKS-MQELRWPQSA-N
MW448.56 g/mol
LogP5.12
Rot. Bonds3

About [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate

[(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate (PubChem CID 145476833) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate.

Molecular Properties

Compound Name[(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate
PubChem CID145476833
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name[(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate
SMILESCC(=O)C1CCC2C3C=CC4=CC(=O)CC[C@@]4(C)C3C(OC(=O)Nc3ccccn3)CC12C
InChIInChI=1S/C27H32N2O4/c1-16(30)20-9-10-21-19-8-7-17-14-18(31)11-12-26(17,2)24(19)22(15-27(20,21)3)33-25(32)29-23-6-4-5-13-28-23/h4-8,13-14,19-22,24H,9-12,15H2,1-3H3,(H,28,29,32)/t19?,20?,21?,22?,24?,26-,27?/m1/s1
InChIKeyCLZCFNJHZVSTKS-MQELRWPQSA-N
XLogP5.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate 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

[(8S,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3-carbamoylphenyl)carbamate
CID 71064500
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate
CID 25073936
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate
CID 25070167
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate
CID 59819543
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163013052
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965

Frequently Asked Questions

What is the IUPAC name of [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate?
The IUPAC name of [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate (CID 145476833) is [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate.
What is the SMILES notation for [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate?
The canonical SMILES for [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate is CC(=O)C1CCC2C3C=CC4=CC(=O)CC[C@@]4(C)C3C(OC(=O)Nc3ccccn3)CC12C.
What is the InChIKey of [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate?
The InChIKey is CLZCFNJHZVSTKS-MQELRWPQSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-16(30)20-9-10-21-19-8-7-17-14-18(31)11-12-26(17,2)24(19)22(15-27(20,21)3)33-25(32)29-23-6-4-5-13-28-23/h4-8,13-14,19-22,24H,9-12,15H2,1-3H3,(H,28,29,32)/t19?,20?,21?,22?,24?,26-,27?/m1/s1.
What are the key properties of [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate?
[(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate has a molecular weight of 448.56 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate is sourced from PubChem (CID 145476833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).