(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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

C27H47ClO2 — CID 13051562

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 13051562) has the molecular formula C27H47ClO2 and a molecular weight of 439.12 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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: (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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: 13051562
• Molecular Formula: C27H47ClO2
• Molecular Weight: 439.12 g/mol
• Exact Mass: 438.33
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)CCC(C)(C)Cl
• InChI: InChI=1S/C27H47ClO2/c1-17(24(30)12-13-25(2,3)28)21-8-9-22-20-7-6-18-16-19(29)10-14-26(18,4)23(20)11-15-27(21,22)5/h17-24,29-30H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24-,26-,27+/m0/s1
• InChIKey: NHWWSHXFHYTWOI-FQYUIGOQSA-N
• XLogP: 6.80
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.12
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 13051562) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)CCC(C)(C)Cl.

What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 NHWWSHXFHYTWOI-FQYUIGOQSA-N. The full InChI is InChI=1S/C27H47ClO2/c1-17(24(30)12-13-25(2,3)28)21-8-9-22-20-7-6-18-16-19(29)10-14-26(18,4)23(20)11-15-27(21,22)5/h17-24,29-30H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24-,26-,27+/m0/s1.

What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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?

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 439.12 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-6-methylheptan-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 13051562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).