(8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H37NO — CID 154147192

About (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 154147192) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 154147192
• Molecular Formula: C23H37NO
• Molecular Weight: 343.56 g/mol
• Exact Mass: 343.29
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CN(C)C=C[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H37NO/c1-22-13-10-21-19(20(22)8-6-16(22)11-14-24(3)4)7-5-17-15-18(25)9-12-23(17,21)2/h5,11,14,16,18-21,25H,6-10,12-13,15H2,1-4H3/t16-,18?,19+,20+,21+,22-,23+/m1/s1
• InChIKey: GFIMIHZVOGQSRW-OECSZWQISA-N
• XLogP: 5.00
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 154147192) is (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CN(C)C=C[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is GFIMIHZVOGQSRW-OECSZWQISA-N. The full InChI is InChI=1S/C23H37NO/c1-22-13-10-21-19(20(22)8-6-16(22)11-14-24(3)4)7-5-17-15-18(25)9-12-23(17,21)2/h5,11,14,16,18-21,25H,6-10,12-13,15H2,1-4H3/t16-,18?,19+,20+,21+,22-,23+/m1/s1.

What are the key properties of (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 343.56 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17R)-17-[2-(dimethylamino)ethenyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 154147192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).