(2S,5R,7S,10R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl 4-methylpentanoate

• ChemBase ID: 206145
• Molecular Formular: C27H42O3
• Molecular Mass: 414.62058
• Monoisotopic Mass: 414.3133952
• SMILES: [C@]12(C(=CCC1[C@H]1C([C@@]3([C@H](C[C@H](OC(=O)CCC(C)C)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: CC(CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1CC=C2C(=O)C)C)C)C
• InChI: InChI=1S/C27H42O3/c1-17(2)6-11-25(29)30-20-12-14-26(4)19(16-20)7-8-21-23-10-9-22(18(3)28)27(23,5)15-13-24(21)26/h9,17,19-21,23-24H,6-8,10-16H2,1-5H3/t19-,20+,21-,23?,24?,26-,27+/m0/s1
• InChIKey: YDDVOKKQEBUWJE-BELZWMBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,10R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 4-methylpentanoate
• IUPAC Traditional name: (2S,5R,7S,10R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 4-methylpentanoate

Database IDs

• PubChem SID: 164262055
• PubChem CID: 16401536

CALCULATED PROPERTIES

• Acid pKa: 19.65737
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1551433
• LogD (pH = 7.4): 6.1551433
• Log P: 6.1551433
• Molar Refractivity: 121.3116 cm^3
• Polarizability: 48.141815 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds