(3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

C33H57N3 — CID 121392362

IUPAC(3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCC(C)CCCC(C)[C@H]1CCC2C3CCC4C[C@@H](NCCCn5ccnc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H57N3/c1-24(2)8-6-9-25(3)29-12-13-30-28-11-10-26-22-27(35-18-7-20-36-21-19-34-23-36)14-16-32(26,4)31(28)15-17-33(29,30)5/h19,21,23-31,35H,6-18,20,22H2,1-5H3/t25?,26?,27-,28?,29+,30?,31?,32-,33+/m0/s1
InChIKeyKOCNOFIGPVJJOF-KLDWWXPRSA-N
MW495.84 g/mol
LogP8.35
Rot. Bonds10

About (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

(3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 121392362) has the molecular formula C33H57N3 and a molecular weight of 495.84 g/mol. Its IUPAC name is (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID121392362
Molecular FormulaC33H57N3
Molecular Weight495.84 g/mol
Exact Mass495.46
IUPAC Name(3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCC(C)CCCC(C)[C@H]1CCC2C3CCC4C[C@@H](NCCCn5ccnc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H57N3/c1-24(2)8-6-9-25(3)29-12-13-30-28-11-10-26-22-27(35-18-7-20-36-21-19-34-23-36)14-16-32(26,4)31(28)15-17-33(29,30)5/h19,21,23-31,35H,6-18,20,22H2,1-5H3/t25?,26?,27-,28?,29+,30?,31?,32-,33+/m0/s1
InChIKeyKOCNOFIGPVJJOF-KLDWWXPRSA-N
XLogP8.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.84
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine 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 (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 121392362) is (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is CC(C)CCCC(C)[C@H]1CCC2C3CCC4C[C@@H](NCCCn5ccnc5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is KOCNOFIGPVJJOF-KLDWWXPRSA-N. The full InChI is InChI=1S/C33H57N3/c1-24(2)8-6-9-25(3)29-12-13-30-28-11-10-26-22-27(35-18-7-20-36-21-19-34-23-36)14-16-32(26,4)31(28)15-17-33(29,30)5/h19,21,23-31,35H,6-18,20,22H2,1-5H3/t25?,26?,27-,28?,29+,30?,31?,32-,33+/m0/s1.
What are the key properties of (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 495.84 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 121392362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).