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

C38H60N10O3 — CID 91606838

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

(4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine (PubChem CID 91606838) has the molecular formula C38H60N10O3 and a molecular weight of 704.96 g/mol. Its IUPAC name is (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine.

Molecular Properties

• Compound Name: (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
• PubChem CID: 91606838
• Molecular Formula: C38H60N10O3
• Molecular Weight: 704.96 g/mol
• Exact Mass: 704.48
• IUPAC Name: (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
• SMILES: C[C@H](CCCN(C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN=[N+]=[N-])C[C@@H]4C[C@@H](OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](OCCN=[N+]=[N-])[C@]12C
• InChI: InChI=1S/C38H60N10O3/c1-27(9-8-19-48(4)26-28-10-6-5-7-11-28)31-12-13-32-36-33(25-35(38(31,32)3)51-22-18-44-47-41)37(2)15-14-30(49-20-16-42-45-39)23-29(37)24-34(36)50-21-17-43-46-40/h5-7,10-11,27,29-36H,8-9,12-26H2,1-4H3/t27-,29+,30+,31-,32+,33+,34-,35+,36+,37+,38-/m1/s1
• InChIKey: KUDJYIGQEKPHOG-OZKXXBFXSA-N
• XLogP: 9.50
• TPSA: 177.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.96
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine?

The IUPAC name of (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine (CID 91606838) is (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine.

What is the SMILES notation for (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine?

The canonical SMILES for (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine is C[C@H](CCCN(C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN=[N+]=[N-])C[C@@H]4C[C@@H](OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](OCCN=[N+]=[N-])[C@]12C.

What is the InChIKey of (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine?

The InChIKey is KUDJYIGQEKPHOG-OZKXXBFXSA-N. The full InChI is InChI=1S/C38H60N10O3/c1-27(9-8-19-48(4)26-28-10-6-5-7-11-28)31-12-13-32-36-33(25-35(38(31,32)3)51-22-18-44-47-41)37(2)15-14-30(49-20-16-42-45-39)23-29(37)24-34(36)50-21-17-43-46-40/h5-7,10-11,27,29-36H,8-9,12-26H2,1-4H3/t27-,29+,30+,31-,32+,33+,34-,35+,36+,37+,38-/m1/s1.

What are the key properties of (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine?

(4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine has a molecular weight of 704.96 g/mol, XLogP of 9.50, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine is sourced from PubChem (CID 91606838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).