(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C24H34IN3O2 — CID 91063939

About (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91063939) has the molecular formula C24H34IN3O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 91063939
• Molecular Formula: C24H34IN3O2
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.17
• IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(I)(NCCc5cnc[nH]5)C[C@@]43C)[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C24H34IN3O2/c1-22-9-7-19-17(18(22)5-6-20(22)29)4-3-15-11-21(30)24(25,13-23(15,19)2)28-10-8-16-12-26-14-27-16/h11-12,14,17-20,28-29H,3-10,13H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23-,24?/m0/s1
• InChIKey: DKAFPTHCGQSXLO-JOVJPXNQSA-N
• XLogP: 4.18
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91063939) is (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(I)(NCCc5cnc[nH]5)C[C@@]43C)[C@@H]1CC[C@@H]2O.

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

The InChIKey is DKAFPTHCGQSXLO-JOVJPXNQSA-N. The full InChI is InChI=1S/C24H34IN3O2/c1-22-9-7-19-17(18(22)5-6-20(22)29)4-3-15-11-21(30)24(25,13-23(15,19)2)28-10-8-16-12-26-14-27-16/h11-12,14,17-20,28-29H,3-10,13H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23-,24?/m0/s1.

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

(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 523.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17S)-17-hydroxy-2-[2-(1H-imidazol-5-yl)ethylamino]-2-iodo-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91063939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).