(1S,2R,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-4,6-dien-8-one

• ChemBase ID: 192095
• Molecular Formular: C29H46O
• Molecular Mass: 410.67494
• Monoisotopic Mass: 410.35486609
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC=CC4)C(=O)C3)C)CC2)CC[C@@H]1[C@@H](CCC(C(C)C)CC)C)C
• Canonical SMILES: CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC=CC[C@]12C)C
• InChI: InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-22-18-27(30)26-10-8-9-16-28(26,5)25(22)15-17-29(23,24)6/h8-10,19-25H,7,11-18H2,1-6H3/t20-,21?,22+,23-,24+,25+,28-,29-/m1/s1
• InChIKey: FPWGOQQIWJWEEO-GVYYWOKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-4,6-dien-8-one
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-4,6-dien-8-one

Database IDs

• PubChem SID: 164248005
• PubChem CID: 16397787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.20199
• LogD (pH = 7.4): 8.20199
• Log P: 8.20199
• Molar Refractivity: 129.9064 cm^3
• Polarizability: 50.885418 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds