2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid

C32H48O10 — CID 124870863

About 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid

2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (PubChem CID 124870863) has the molecular formula C32H48O10 and a molecular weight of 592.73 g/mol. Its IUPAC name is 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
• PubChem CID: 124870863
• Molecular Formula: C32H48O10
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.32
• IUPAC Name: 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
• SMILES: CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C
• InChI: InChI=1S/C32H48O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,19-21,25,34,41H,11-16H2,1-9H3,(H,37,38)(H,39,40)/t19-,20+,21-,25+,29+,30+,31-,32-/m0/s1
• InChIKey: JRWYAESVJOLYCQ-MBUHPJJUSA-N
• XLogP: 3.95
• TPSA: 175.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (CID 124870863) is 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid is CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C.

What is the InChIKey of 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?

The InChIKey is JRWYAESVJOLYCQ-MBUHPJJUSA-N. The full InChI is InChI=1S/C32H48O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,19-21,25,34,41H,11-16H2,1-9H3,(H,37,38)(H,39,40)/t19-,20+,21-,25+,29+,30+,31-,32-/m0/s1.

What are the key properties of 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid?

2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid has a molecular weight of 592.73 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 124870863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).