(8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C23H36Cl2 — CID 88830333

About (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 88830333) has the molecular formula C23H36Cl2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 88830333
• Molecular Formula: C23H36Cl2
• Molecular Weight: 383.45 g/mol
• Exact Mass: 382.22
• IUPAC Name: (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(/C(Cl)=C/Cl)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H36Cl2/c1-4-15-9-11-18-17-10-8-16-6-5-7-20(21(25)14-24)23(16,3)19(17)12-13-22(15,18)2/h14-20H,4-13H2,1-3H3/b21-14-/t15-,16?,17-,18-,19-,20?,22+,23-/m0/s1
• InChIKey: ROGASHJWBNTFPU-SXQIDCIRSA-N
• XLogP: 7.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 88830333) is (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(/C(Cl)=C/Cl)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is ROGASHJWBNTFPU-SXQIDCIRSA-N. The full InChI is InChI=1S/C23H36Cl2/c1-4-15-9-11-18-17-10-8-16-6-5-7-20(21(25)14-24)23(16,3)19(17)12-13-22(15,18)2/h14-20H,4-13H2,1-3H3/b21-14-/t15-,16?,17-,18-,19-,20?,22+,23-/m0/s1.

What are the key properties of (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 383.45 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 88830333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).