(3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid

C33H46O4 — CID 163115186

About (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid

(3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid (PubChem CID 163115186) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid.

Molecular Properties

• Compound Name: (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
• PubChem CID: 163115186
• Molecular Formula: C33H46O4
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.34
• IUPAC Name: (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
• SMILES: C=C1CC2C(C)(CCC3C2(C)CC[C@H](OC(C)=O)C3(C)C(=O)O)/C1=C(C)/C=C/C=C(C)/C=C/C=C(C)C
• InChI: InChI=1S/C33H46O4/c1-21(2)12-10-13-22(3)14-11-15-23(4)29-24(5)20-27-31(7)19-17-28(37-25(6)34)33(9,30(35)36)26(31)16-18-32(27,29)8/h10-15,26-28H,5,16-20H2,1-4,6-9H3,(H,35,36)/b13-10+,15-11+,22-14+,29-23+/t26?,27?,28-,31?,32?,33?/m0/s1
• InChIKey: XBVITYAXSIKQAR-DWAKVMANSA-N
• XLogP: 8.14
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid?

The IUPAC name of (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid (CID 163115186) is (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid.

What is the SMILES notation for (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid?

The canonical SMILES for (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid is C=C1CC2C(C)(CCC3C2(C)CC[C@H](OC(C)=O)C3(C)C(=O)O)/C1=C(C)/C=C/C=C(C)/C=C/C=C(C)C.

What is the InChIKey of (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid?

The InChIKey is XBVITYAXSIKQAR-DWAKVMANSA-N. The full InChI is InChI=1S/C33H46O4/c1-21(2)12-10-13-22(3)14-11-15-23(4)29-24(5)20-27-31(7)19-17-28(37-25(6)34)33(9,30(35)36)26(31)16-18-32(27,29)8/h10-15,26-28H,5,16-20H2,1-4,6-9H3,(H,35,36)/b13-10+,15-11+,22-14+,29-23+/t26?,27?,28-,31?,32?,33?/m0/s1.

What are the key properties of (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid?

(3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid has a molecular weight of 506.73 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid is sourced from PubChem (CID 163115186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).