4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C35H57NO — CID 143837306

IUPAC4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCCCC(C)C1CCC2C3CCC4C(C)(Cc5cc(C)ccc5N)C(O)CCC4(C)C3CCC12C
InChIInChI=1S/C35H57NO/c1-7-8-9-10-24(3)27-13-14-28-26-12-16-31-34(5,29(26)17-19-33(27,28)4)20-18-32(37)35(31,6)22-25-21-23(2)11-15-30(25)36/h11,15,21,24,26-29,31-32,37H,7-10,12-14,16-20,22,36H2,1-6H3
InChIKeyWVCXZVZZLBYXAA-UHFFFAOYSA-N
MW507.85 g/mol
LogP8.97
Rot. Bonds7

About 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 143837306) has the molecular formula C35H57NO and a molecular weight of 507.85 g/mol. Its IUPAC name is 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID143837306
Molecular FormulaC35H57NO
Molecular Weight507.85 g/mol
Exact Mass507.44
IUPAC Name4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCCCC(C)C1CCC2C3CCC4C(C)(Cc5cc(C)ccc5N)C(O)CCC4(C)C3CCC12C
InChIInChI=1S/C35H57NO/c1-7-8-9-10-24(3)27-13-14-28-26-12-16-31-34(5,29(26)17-19-33(27,28)4)20-18-32(37)35(31,6)22-25-21-23(2)11-15-30(25)36/h11,15,21,24,26-29,31-32,37H,7-10,12-14,16-20,22,36H2,1-6H3
InChIKeyWVCXZVZZLBYXAA-UHFFFAOYSA-N
XLogP8.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol 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 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 143837306) is 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCCCCC(C)C1CCC2C3CCC4C(C)(Cc5cc(C)ccc5N)C(O)CCC4(C)C3CCC12C.
What is the InChIKey of 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is WVCXZVZZLBYXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO/c1-7-8-9-10-24(3)27-13-14-28-26-12-16-31-34(5,29(26)17-19-33(27,28)4)20-18-32(37)35(31,6)22-25-21-23(2)11-15-30(25)36/h11,15,21,24,26-29,31-32,37H,7-10,12-14,16-20,22,36H2,1-6H3.
What are the key properties of 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 507.85 g/mol, XLogP of 8.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-methylphenyl)methyl]-17-heptan-2-yl-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 143837306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).