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

C23H33ClO3 — CID 69349497

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

(8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 69349497) has the molecular formula C23H33ClO3 and a molecular weight of 392.97 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 69349497
• Molecular Formula: C23H33ClO3
• Molecular Weight: 392.97 g/mol
• Exact Mass: 392.21
• IUPAC Name: (8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCC(O)O[C@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CCC3=CC(=O)C=C(CCl)[C@]3(C)[C@H]21
• InChI: InChI=1S/C23H33ClO3/c1-4-20(26)27-19-12-22(2)9-5-6-18(22)17-8-7-14-10-16(25)11-15(13-24)23(14,3)21(17)19/h10-11,17-21,26H,4-9,12-13H2,1-3H3/t17-,18-,19-,20?,21+,22-,23+/m0/s1
• InChIKey: NPBHRONHMNLZHO-FRPRFGCDSA-N
• XLogP: 5.02
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.97
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 69349497) is (8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CCC(O)O[C@H]1C[C@]2(C)CCC[C@H]2[C@@H]2CCC3=CC(=O)C=C(CCl)[C@]3(C)[C@H]21.

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

The InChIKey is NPBHRONHMNLZHO-FRPRFGCDSA-N. The full InChI is InChI=1S/C23H33ClO3/c1-4-20(26)27-19-12-22(2)9-5-6-18(22)17-8-7-14-10-16(25)11-15(13-24)23(14,3)21(17)19/h10-11,17-21,26H,4-9,12-13H2,1-3H3/t17-,18-,19-,20?,21+,22-,23+/m0/s1.

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

(8S,9S,10R,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 392.97 g/mol, XLogP of 5.02, 4 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)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 69349497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).