(3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid

C27H42O4 — CID 93232994

About (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid

(3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid (PubChem CID 93232994) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid.

Molecular Properties

• Compound Name: (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
• PubChem CID: 93232994
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
• SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H](C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C27H42O4/c1-16(2)17(3)7-8-18(4)20-11-12-21-19-9-10-23(25(30)31)27(6,15-24(28)29)22(19)13-14-26(20,21)5/h7-9,16-18,20-23H,10-15H2,1-6H3,(H,28,29)(H,30,31)/b8-7+/t17-,18+,20-,21+,22+,23+,26+,27-/m0/s1
• InChIKey: ZSRBLQKLRBWBML-LQJXAMQGSA-N
• XLogP: 6.43
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid?

The IUPAC name of (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid (CID 93232994) is (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid.

What is the SMILES notation for (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid?

The canonical SMILES for (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H](C(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CC[C@@]21C.

What is the InChIKey of (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid?

The InChIKey is ZSRBLQKLRBWBML-LQJXAMQGSA-N. The full InChI is InChI=1S/C27H42O4/c1-16(2)17(3)7-8-18(4)20-11-12-21-19-9-10-23(25(30)31)27(6,15-24(28)29)22(19)13-14-26(20,21)5/h7-9,16-18,20-23H,10-15H2,1-6H3,(H,28,29)(H,30,31)/b8-7+/t17-,18+,20-,21+,22+,23+,26+,27-/m0/s1.

What are the key properties of (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid?

(3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid has a molecular weight of 430.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid is sourced from PubChem (CID 93232994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).