(8R,9S,10S,13R,14S,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-carboxylic acid

C25H42O2 — CID 57006914

About (8R,9S,10S,13R,14S,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-carboxylic acid

(8R,9S,10S,13R,14S,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-carboxylic acid (PubChem CID 57006914) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S,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-carboxylic acid.

Molecular Properties

• Compound Name: (8R,9S,10S,13R,14S,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-carboxylic acid
• PubChem CID: 57006914
• Molecular Formula: C25H42O2
• Molecular Weight: 374.61 g/mol
• Exact Mass: 374.32
• IUPAC Name: (8R,9S,10S,13R,14S,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-carboxylic acid
• SMILES: CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H42O2/c1-5-6-16(2)20-9-10-21-19-8-7-18-15-17(23(26)27)11-13-24(18,3)22(19)12-14-25(20,21)4/h16-22H,5-15H2,1-4H3,(H,26,27)/t16-,17?,18?,19+,20-,21+,22+,24+,25-/m1/s1
• InChIKey: ZOSGDPWPIKHRNH-MORZCYHOSA-N
• XLogP: 6.78
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.61
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S,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-carboxylic acid?

The IUPAC name of (8R,9S,10S,13R,14S,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-carboxylic acid (CID 57006914) is (8R,9S,10S,13R,14S,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-carboxylic acid.

What is the SMILES notation for (8R,9S,10S,13R,14S,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-carboxylic acid?

The canonical SMILES for (8R,9S,10S,13R,14S,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-carboxylic acid is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10S,13R,14S,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-carboxylic acid?

The InChIKey is ZOSGDPWPIKHRNH-MORZCYHOSA-N. The full InChI is InChI=1S/C25H42O2/c1-5-6-16(2)20-9-10-21-19-8-7-18-15-17(23(26)27)11-13-24(18,3)22(19)12-14-25(20,21)4/h16-22H,5-15H2,1-4H3,(H,26,27)/t16-,17?,18?,19+,20-,21+,22+,24+,25-/m1/s1.

What are the key properties of (8R,9S,10S,13R,14S,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-carboxylic acid?

(8R,9S,10S,13R,14S,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-carboxylic acid has a molecular weight of 374.61 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13R,14S,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-carboxylic acid is sourced from PubChem (CID 57006914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).