(2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

C31H48O4 — CID 67333992

About (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

(2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid (PubChem CID 67333992) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• PubChem CID: 67333992
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](O)[C@@]2(CO)C3=CCC4C(C)(C)CCC[C@]4(C)C3=CC[C@]12C)C(C)C
• InChI: InChI=1S/C31H48O4/c1-19(2)20(3)9-10-21(27(34)35)24-17-26(33)31(18-32)23-11-12-25-28(4,5)14-8-15-29(25,6)22(23)13-16-30(24,31)7/h11,13,19,21,24-26,32-33H,3,8-10,12,14-18H2,1-2,4-7H3,(H,34,35)/t21-,24-,25?,26+,29-,30-,31-/m1/s1
• InChIKey: NZAKHHWCACXEEU-JTVKSCOQSA-N
• XLogP: 6.54
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The IUPAC name of (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid (CID 67333992) is (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid.

What is the SMILES notation for (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The canonical SMILES for (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid is C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](O)[C@@]2(CO)C3=CCC4C(C)(C)CCC[C@]4(C)C3=CC[C@]12C)C(C)C.

What is the InChIKey of (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The InChIKey is NZAKHHWCACXEEU-JTVKSCOQSA-N. The full InChI is InChI=1S/C31H48O4/c1-19(2)20(3)9-10-21(27(34)35)24-17-26(33)31(18-32)23-11-12-25-28(4,5)14-8-15-29(25,6)22(23)13-16-30(24,31)7/h11,13,19,21,24-26,32-33H,3,8-10,12,14-18H2,1-2,4-7H3,(H,34,35)/t21-,24-,25?,26+,29-,30-,31-/m1/s1.

What are the key properties of (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

(2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid has a molecular weight of 484.72 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(10S,13R,14R,15S,17R)-15-hydroxy-14-(hydroxymethyl)-4,4,10,13-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid is sourced from PubChem (CID 67333992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).