(1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

C36H46O4 — CID 122178959

IUPAC(1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESC/C(=C\C[C@]12C[C@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C)CC/C=C/C(C)C
InChIInChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27-,34+,35-,36+/m1/s1
InChIKeyQFDCMSGQKRHGOR-XVUQMAPESA-N
MW542.76 g/mol
LogP7.76
Rot. Bonds8

About (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

(1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (PubChem CID 122178959) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.

Molecular Properties

Compound Name(1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID122178959
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Name(1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESC/C(=C\C[C@]12C[C@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C)CC/C=C/C(C)C
InChIInChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27-,34+,35-,36+/m1/s1
InChIKeyQFDCMSGQKRHGOR-XVUQMAPESA-N
XLogP7.76
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The IUPAC name of (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (CID 122178959) is (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.
What is the SMILES notation for (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The canonical SMILES for (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is C/C(=C\C[C@]12C[C@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C)CC/C=C/C(C)C.
What is the InChIKey of (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The InChIKey is QFDCMSGQKRHGOR-XVUQMAPESA-N. The full InChI is InChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27-,34+,35-,36+/m1/s1.
What are the key properties of (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
(1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione has a molecular weight of 542.76 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is sourced from PubChem (CID 122178959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).