(2R,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl hexanoate

• ChemBase ID: 181546
• Molecular Formular: C30H44O5
• Molecular Mass: 484.66736
• Monoisotopic Mass: 484.31887451
• SMILES: C12=CC(OC(=O)C)CC[C@@]1(C1C(C=C2C)C2[C@@]([C@@](CC2)(OC(=O)CCCCC)C(=O)C)(CC1)C)C
• Canonical SMILES: CCCCCC(=O)O[C@@]1(CCC2[C@]1(C)CCC1C2C=C(C2=CC(CC[C@]12C)OC(=O)C)C)C(=O)C
• InChI: InChI=1S/C30H44O5/c1-7-8-9-10-27(33)35-30(20(3)31)16-13-25-23-17-19(2)26-18-22(34-21(4)32)11-14-28(26,5)24(23)12-15-29(25,30)6/h17-18,22-25H,7-16H2,1-6H3/t22?,23?,24?,25?,28-,29+,30+/m1/s1
• InChIKey: ZPYPZEQRDUNLER-ZLKMCFEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl hexanoate
• IUPAC Traditional name: (2R,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl hexanoate

Database IDs

• PubChem SID: 164237456
• PubChem CID: 16395229

CALCULATED PROPERTIES

• Acid pKa: 17.83033
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.787773
• LogD (pH = 7.4): 5.787773
• Log P: 5.787773
• Molar Refractivity: 137.1342 cm^3
• Polarizability: 54.18605 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds