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

C24H42O2 — CID 90142459

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

(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 90142459) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is (10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: (10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• PubChem CID: 90142459
• Molecular Formula: C24H42O2
• Molecular Weight: 362.60 g/mol
• Exact Mass: 362.32
• IUPAC Name: (10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES: CCC[C@@H](C)[C@H]1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C24H42O2/c1-5-6-15(2)18-7-8-19-22-20(10-12-24(18,19)4)23(3)11-9-17(25)13-16(23)14-21(22)26/h15-22,25-26H,5-14H2,1-4H3/t15-,16?,17?,18-,19?,20?,21?,22?,23+,24-/m1/s1
• InChIKey: KNYUOXNGMJUREJ-GLHQLXPDSA-N
• XLogP: 5.41
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 90142459) is (10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

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

The canonical SMILES for (10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CCC[C@@H](C)[C@H]1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is KNYUOXNGMJUREJ-GLHQLXPDSA-N. The full InChI is InChI=1S/C24H42O2/c1-5-6-15(2)18-7-8-19-22-20(10-12-24(18,19)4)23(3)11-9-17(25)13-16(23)14-21(22)26/h15-22,25-26H,5-14H2,1-4H3/t15-,16?,17?,18-,19?,20?,21?,22?,23+,24-/m1/s1.

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

(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 362.60 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 90142459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).