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

C27H46O4 — CID 122388701

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

(2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid (PubChem CID 122388701) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
• PubChem CID: 122388701
• Molecular Formula: C27H46O4
• Molecular Weight: 434.66 g/mol
• Exact Mass: 434.34
• IUPAC Name: (2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CCCC[C@@H]12
• InChI: InChI=1S/C27H46O4/c1-6-17-19-9-7-8-12-26(19,4)21-14-22(28)27(5)18(15(2)13-16(3)25(30)31)10-11-20(27)23(21)24(17)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31)/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
• InChIKey: YMXRJWNMRIFQKT-QOTAZXMJSA-N
• XLogP: 5.36
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid (CID 122388701) is (2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid.

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

The canonical SMILES for (2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CCCC[C@@H]12.

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

The InChIKey is YMXRJWNMRIFQKT-QOTAZXMJSA-N. The full InChI is InChI=1S/C27H46O4/c1-6-17-19-9-7-8-12-26(19,4)21-14-22(28)27(5)18(15(2)13-16(3)25(30)31)10-11-20(27)23(21)24(17)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31)/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1.

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

(2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid has a molecular weight of 434.66 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid is sourced from PubChem (CID 122388701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).