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

C21H36O2 — CID 125028365

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

(5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 125028365) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

• Compound Name: (5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
• PubChem CID: 125028365
• Molecular Formula: C21H36O2
• Molecular Weight: 320.52 g/mol
• Exact Mass: 320.27
• IUPAC Name: (5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
• SMILES: C[C@H](O)[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C21H36O2/c1-13(22)19-18(23)12-17-15-8-7-14-6-4-5-10-20(14,2)16(15)9-11-21(17,19)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,18+,19+,20-,21-/m0/s1
• InChIKey: UZBALNKEQDFPSB-UZLKEUPWSA-N
• XLogP: 4.39
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• 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 (5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol?

The IUPAC name of (5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 125028365) is (5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol.

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

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

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

The InChIKey is UZBALNKEQDFPSB-UZLKEUPWSA-N. The full InChI is InChI=1S/C21H36O2/c1-13(22)19-18(23)12-17-15-8-7-14-6-4-5-10-20(14,2)16(15)9-11-21(17,19)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,18+,19+,20-,21-/m0/s1.

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

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

Where does this data come from?

All data for (5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 125028365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).