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

C22H38O3 — CID 141216400

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

(8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 141216400) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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: (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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: 141216400
• Molecular Formula: C22H38O3
• Molecular Weight: 350.54 g/mol
• Exact Mass: 350.28
• IUPAC Name: (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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: COC1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](CCO)CC[C@@H]32)C1
• InChI: InChI=1S/C22H38O3/c1-21-10-8-16(25-3)12-15(21)4-6-17-18-7-5-14(9-11-23)22(18,2)13-19(24)20(17)21/h14-20,23-24H,4-13H2,1-3H3/t14-,15?,16?,17+,18+,19+,20-,21+,22-/m1/s1
• InChIKey: SNKCQIKSTDJXJY-HMDDAJLHSA-N
• XLogP: 4.01
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 141216400) is (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 COC1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](CCO)CC[C@@H]32)C1.

What is the InChIKey of (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 SNKCQIKSTDJXJY-HMDDAJLHSA-N. The full InChI is InChI=1S/C22H38O3/c1-21-10-8-16(25-3)12-15(21)4-6-17-18-7-5-14(9-11-23)22(18,2)13-19(24)20(17)21/h14-20,23-24H,4-13H2,1-3H3/t14-,15?,16?,17+,18+,19+,20-,21+,22-/m1/s1.

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

(8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 350.54 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-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 141216400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).