4-{[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy}-4-oxobutanoic acid

• ChemBase ID: 192420
• Molecular Formular: C34H52O6
• Molecular Mass: 556.77308
• Monoisotopic Mass: 556.37638938
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)CCC(=O)O)CC4)(C)C)CC3)C)CCC1C1C3(C(=O)OC1C(CC3)(C)C)CC2)C)C
• Canonical SMILES: OC(=O)CCC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC13C2C(OC3=O)C(C)(C)CC1)C)C
• InChI: InChI=1S/C34H52O6/c1-29(2)16-18-34-19-17-32(6)20(26(34)27(29)40-28(34)38)8-9-22-31(5)14-13-23(39-25(37)11-10-24(35)36)30(3,4)21(31)12-15-33(22,32)7/h20-23,26-27H,8-19H2,1-7H3,(H,35,36)/t20?,21?,22?,23?,26?,27?,31-,32+,33+,34?/m0/s1
• InChIKey: TWGOHGMLYBHACF-NCTHIFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl]oxy}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164248330
• PubChem CID: 16397843

CALCULATED PROPERTIES

• Acid pKa: 4.258096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.51415
• LogD (pH = 7.4): 3.7849162
• Log P: 6.7780147
• Molar Refractivity: 150.7656 cm^3
• Polarizability: 61.028355 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds