(8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

C20H33ClO — CID 70359591

About (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 70359591) has the molecular formula C20H33ClO and a molecular weight of 324.94 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 70359591
• Molecular Formula: C20H33ClO
• Molecular Weight: 324.94 g/mol
• Exact Mass: 324.22
• IUPAC Name: (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: CC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(O)C(Cl)C[C@@H]32)C1
• InChI: InChI=1S/C20H33ClO/c1-12-6-8-19(2)13(10-12)4-5-14-15(19)7-9-20(3)16(14)11-17(21)18(20)22/h12-18,22H,4-11H2,1-3H3/t12?,13?,14-,15-,16+,17?,18?,19+,20+/m1/s1
• InChIKey: MXHDMHHDMCPZFI-LAMSVJLRSA-N
• XLogP: 5.24
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.94
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 70359591) is (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is CC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(O)C(Cl)C[C@@H]32)C1.

What is the InChIKey of (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is MXHDMHHDMCPZFI-LAMSVJLRSA-N. The full InChI is InChI=1S/C20H33ClO/c1-12-6-8-19(2)13(10-12)4-5-14-15(19)7-9-20(3)16(14)11-17(21)18(20)22/h12-18,22H,4-11H2,1-3H3/t12?,13?,14-,15-,16+,17?,18?,19+,20+/m1/s1.

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

(8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 324.94 g/mol, XLogP of 5.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70359591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).