(1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

C33H42O4 — CID 122178968

IUPAC(1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)[C@@H](C(C)C)C[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C33H42O4/c1-19(2)14-15-31-17-22-16-24-29(5,6)23(20(3)4)18-32(24,26(31)35)28(37)33(27(31)36,30(22,7)8)25(34)21-12-10-9-11-13-21/h9-14,20,22-24H,15-18H2,1-8H3/t22-,23-,24-,31+,32-,33+/m1/s1
InChIKeyHJCFBSALVVXTOF-HNLUCUKESA-N
MW502.70 g/mol
LogP6.67
Rot. Bonds5

About (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

(1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (PubChem CID 122178968) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.

Molecular Properties

Compound Name(1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID122178968
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name(1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)[C@@H](C(C)C)C[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C33H42O4/c1-19(2)14-15-31-17-22-16-24-29(5,6)23(20(3)4)18-32(24,26(31)35)28(37)33(27(31)36,30(22,7)8)25(34)21-12-10-9-11-13-21/h9-14,20,22-24H,15-18H2,1-8H3/t22-,23-,24-,31+,32-,33+/m1/s1
InChIKeyHJCFBSALVVXTOF-HNLUCUKESA-N
XLogP6.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.67
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,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[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,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The IUPAC name of (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (CID 122178968) is (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.
What is the SMILES notation for (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The canonical SMILES for (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is CC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)[C@@H](C(C)C)C[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The InChIKey is HJCFBSALVVXTOF-HNLUCUKESA-N. The full InChI is InChI=1S/C33H42O4/c1-19(2)14-15-31-17-22-16-24-29(5,6)23(20(3)4)18-32(24,26(31)35)28(37)33(27(31)36,30(22,7)8)25(34)21-12-10-9-11-13-21/h9-14,20,22-24H,15-18H2,1-8H3/t22-,23-,24-,31+,32-,33+/m1/s1.
What are the key properties of (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
(1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione has a molecular weight of 502.70 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is sourced from PubChem (CID 122178968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).