(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-4-en-5-yl acetate

• ChemBase ID: 180776
• Molecular Formular: C29H48O2
• Molecular Mass: 428.69022
• Monoisotopic Mass: 428.36543078
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(=CC4)OC(=O)C)CC3)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2)OC(=O)C)C)C
• InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h14,19-20,22,24-27H,7-13,15-18H2,1-6H3/t20-,22+,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: YXUGUUGNHVVXAI-LIFKPSPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-5-yl acetate
• IUPAC Traditional name: (1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-5-yl acetate

Database IDs

• PubChem SID: 164236686
• PubChem CID: 11133748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6273375
• LogD (pH = 7.4): 7.6273375
• Log P: 7.6273375
• Molar Refractivity: 130.4114 cm^3
• Polarizability: 51.7801 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds