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

C31H46N4O — CID 73057971

IUPAC(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide
SMILESC[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H46N4O/c1-21(9-14-29(36)33-20-22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34-35-32)15-17-30(23,2)28(25)16-18-31(26,27)3/h4-8,21,23-28H,9-20H2,1-3H3,(H,33,36)/t21-,23-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKeyQOGXIOWBQLEBEB-XHFOUAHBSA-N
MW490.74 g/mol
LogP8.06
Rot. Bonds7

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

(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide (PubChem CID 73057971) has the molecular formula C31H46N4O and a molecular weight of 490.74 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide
PubChem CID73057971
Molecular FormulaC31H46N4O
Molecular Weight490.74 g/mol
Exact Mass490.37
IUPAC Name(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide
SMILESC[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H46N4O/c1-21(9-14-29(36)33-20-22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34-35-32)15-17-30(23,2)28(25)16-18-31(26,27)3/h4-8,21,23-28H,9-20H2,1-3H3,(H,33,36)/t21-,23-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChIKeyQOGXIOWBQLEBEB-XHFOUAHBSA-N
XLogP8.06
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide 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 (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide?
The IUPAC name of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide (CID 73057971) is (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide.
What is the SMILES notation for (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide?
The canonical SMILES for (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide is C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N=[N+]=[N-])CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide?
The InChIKey is QOGXIOWBQLEBEB-XHFOUAHBSA-N. The full InChI is InChI=1S/C31H46N4O/c1-21(9-14-29(36)33-20-22-7-5-4-6-8-22)26-12-13-27-25-11-10-23-19-24(34-35-32)15-17-30(23,2)28(25)16-18-31(26,27)3/h4-8,21,23-28H,9-20H2,1-3H3,(H,33,36)/t21-,23-,24+,25+,26-,27+,28+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide?
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide has a molecular weight of 490.74 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-benzylpentanamide is sourced from PubChem (CID 73057971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).