(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C23H35IO2 — CID 18396884

About (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 18396884) has the molecular formula C23H35IO2 and a molecular weight of 470.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 18396884
• Molecular Formula: C23H35IO2
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.17
• IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCCCI
• InChI: InChI=1S/C23H35IO2/c1-21-11-7-17(25)15-16(21)5-6-18-19(21)8-12-22(2)20(18)9-13-23(22,26)10-3-4-14-24/h15,18-20,26H,3-14H2,1-2H3/t18-,19+,20+,21+,22+,23+/m1/s1
• InChIKey: DEYXSWKCFKKMOR-KOORYGTMSA-N
• XLogP: 5.85
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 18396884) is (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCCCI.

What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is DEYXSWKCFKKMOR-KOORYGTMSA-N. The full InChI is InChI=1S/C23H35IO2/c1-21-11-7-17(25)15-16(21)5-6-18-19(21)8-12-22(2)20(18)9-13-23(22,26)10-3-4-14-24/h15,18-20,26H,3-14H2,1-2H3/t18-,19+,20+,21+,22+,23+/m1/s1.

What are the key properties of (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 470.44 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(4-iodobutyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18396884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).