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

C34H59IN2O — CID 166464653

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

(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 166464653) has the molecular formula C34H59IN2O and a molecular weight of 638.76 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 166464653
• Molecular Formula: C34H59IN2O
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.37
• IUPAC Name: (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCCCCCCN1C=CN(CCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1I
• InChI: InChI=1S/C34H59IN2O/c1-5-6-7-8-9-20-36-22-23-37(32(36)35)21-10-11-25(2)29-14-15-30-28-13-12-26-24-27(38)16-18-33(26,3)31(28)17-19-34(29,30)4/h22-23,25-32,38H,5-21,24H2,1-4H3/t25-,26-,27-,28+,29-,30+,31+,32?,33+,34-/m1/s1
• InChIKey: FCGSBTZNEVVCII-IBPPRRFDSA-N
• XLogP: 9.20
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 166464653) is (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCCCCCN1C=CN(CCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1I.

What is the InChIKey of (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is FCGSBTZNEVVCII-IBPPRRFDSA-N. The full InChI is InChI=1S/C34H59IN2O/c1-5-6-7-8-9-20-36-22-23-37(32(36)35)21-10-11-25(2)29-14-15-30-28-13-12-26-24-27(38)16-18-33(26,3)31(28)17-19-34(29,30)4/h22-23,25-32,38H,5-21,24H2,1-4H3/t25-,26-,27-,28+,29-,30+,31+,32?,33+,34-/m1/s1.

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

(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 638.76 g/mol, XLogP of 9.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-heptyl-2-iodo-2H-imidazol-1-yl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166464653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).