(4R)-4-[(2R,5R,10S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]pentanoic acid

• ChemBase ID: 204093
• Molecular Formular: C26H40O4
• Molecular Mass: 416.5934
• Monoisotopic Mass: 416.29265976
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)CC[C@@H]1[C@@H](CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C
• InChI: InChI=1S/C26H40O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,16,19-23H,5,7-15H2,1-4H3,(H,28,29)/t16-,19-,20+,21-,22?,23?,25+,26-/m1/s1
• InChIKey: JBALICPRCDQXRA-UFTAMIMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260003
• PubChem CID: 16401052

CALCULATED PROPERTIES

• Acid pKa: 4.831011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3049016
• LogD (pH = 7.4): 2.532595
• Log P: 5.057616
• Molar Refractivity: 117.6828 cm^3
• Polarizability: 46.733307 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds