1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]ethyl acetate

• ChemBase ID: 208250
• Molecular Formular: C27H40O6
• Molecular Mass: 460.6029
• Monoisotopic Mass: 460.282489
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C[C@@H](OC(=O)C)CC3)CC1)C)CC2)(C(OC(=O)C)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(OC(=O)C)C)C)C
• InChI: InChI=1S/C27H40O6/c1-16(31-17(2)28)27(33-19(4)30)14-11-24-22-8-7-20-15-21(32-18(3)29)9-12-25(20,5)23(22)10-13-26(24,27)6/h15-16,21-24H,7-14H2,1-6H3/t16?,21-,22+,23-,24-,25-,26-,27-/m0/s1
• InChIKey: GPFQIFZERGQIHH-MYBHISNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]ethyl acetate
• IUPAC Traditional name: 1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]ethyl acetate

Database IDs

• PubChem SID: 164264160
• PubChem CID: 16402157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9277027
• LogD (pH = 7.4): 3.9277027
• Log P: 3.9277027
• Molar Refractivity: 123.3824 cm^3
• Polarizability: 49.61489 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds