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

C21H36O2 — CID 66995398

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

(5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol (PubChem CID 66995398) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

• Compound Name: (5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
• PubChem CID: 66995398
• Molecular Formula: C21H36O2
• Molecular Weight: 320.52 g/mol
• Exact Mass: 320.27
• IUPAC Name: (5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
• SMILES: C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](CCO)CC[C@@H]12
• InChI: InChI=1S/C21H36O2/c1-20-11-4-3-5-14(20)6-8-16-17-9-7-15(10-12-22)21(17,2)13-18(23)19(16)20/h14-19,22-23H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19+,20-,21+/m0/s1
• InChIKey: LRGBUEWOFVIMKZ-JEJVXMLFSA-N
• XLogP: 4.39
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol (CID 66995398) is (5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol.

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

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

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

The InChIKey is LRGBUEWOFVIMKZ-JEJVXMLFSA-N. The full InChI is InChI=1S/C21H36O2/c1-20-11-4-3-5-14(20)6-8-16-17-9-7-15(10-12-22)21(17,2)13-18(23)19(16)20/h14-19,22-23H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19+,20-,21+/m0/s1.

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

(5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 320.52 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 66995398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).