4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid

C32H54O4 — CID 162935609

About 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid

4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid (PubChem CID 162935609) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid
• PubChem CID: 162935609
• Molecular Formula: C32H54O4
• Molecular Weight: 502.78 g/mol
• Exact Mass: 502.40
• IUPAC Name: 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@@](C)(O)C/C=C/C(C)(C)OC)CC[C@]32C)[C@@]1(C)CCCC(=O)O
• InChI: InChI=1S/C32H54O4/c1-22(2)23-15-21-31(7)26(29(23,5)18-10-12-27(33)34)14-13-24-25(16-20-30(24,31)6)32(8,35)19-11-17-28(3,4)36-9/h11,17,23-26,35H,1,10,12-16,18-21H2,2-9H3,(H,33,34)/b17-11+/t23-,24+,25+,26+,29-,30+,31+,32-/m0/s1
• InChIKey: GOAOGTWJCVZTQM-CNPOMQENSA-N
• XLogP: 7.80
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.78
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
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 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid?

The IUPAC name of 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid (CID 162935609) is 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid.

What is the SMILES notation for 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid?

The canonical SMILES for 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid is C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@@](C)(O)C/C=C/C(C)(C)OC)CC[C@]32C)[C@@]1(C)CCCC(=O)O.

What is the InChIKey of 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid?

The InChIKey is GOAOGTWJCVZTQM-CNPOMQENSA-N. The full InChI is InChI=1S/C32H54O4/c1-22(2)23-15-21-31(7)26(29(23,5)18-10-12-27(33)34)14-13-24-25(16-20-30(24,31)6)32(8,35)19-11-17-28(3,4)36-9/h11,17,23-26,35H,1,10,12-16,18-21H2,2-9H3,(H,33,34)/b17-11+/t23-,24+,25+,26+,29-,30+,31+,32-/m0/s1.

What are the key properties of 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid?

4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid has a molecular weight of 502.78 g/mol, XLogP of 7.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid is sourced from PubChem (CID 162935609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).