(8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C24H37ClO3 — CID 69348714

About (8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 69348714) has the molecular formula C24H37ClO3 and a molecular weight of 409.01 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 69348714
• Molecular Formula: C24H37ClO3
• Molecular Weight: 409.01 g/mol
• Exact Mass: 408.24
• IUPAC Name: (8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCCCO[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(CCl)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
• InChI: InChI=1S/C24H37ClO3/c1-4-5-10-28-21-9-8-18-17-7-6-16-11-19(26)15(14-25)12-23(16,2)22(17)20(27)13-24(18,21)3/h11,15,17-18,20-22,27H,4-10,12-14H2,1-3H3/t15?,17-,18-,20-,21+,22+,23-,24-/m0/s1
• InChIKey: NCJNLRSYMNELPO-NMRXXYDTSA-N
• XLogP: 5.14
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.01
LogP ≤ 5	5.14
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'}

Frequently Asked Questions

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

The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 69348714) is (8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCCCO[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(CCl)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C.

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

The InChIKey is NCJNLRSYMNELPO-NMRXXYDTSA-N. The full InChI is InChI=1S/C24H37ClO3/c1-4-5-10-28-21-9-8-18-17-7-6-16-11-19(26)15(14-25)12-23(16,2)22(17)20(27)13-24(18,21)3/h11,15,17-18,20-22,27H,4-10,12-14H2,1-3H3/t15?,17-,18-,20-,21+,22+,23-,24-/m0/s1.

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

(8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 409.01 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 69348714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).