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

• ChemBase ID: 187232
• Molecular Formular: C34H54O5
• Molecular Mass: 542.78956
• Monoisotopic Mass: 542.39712483
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)CCC(=O)O)CC4)(C)C)CC3)C)CCC1C1C3OCC1(CC2)CCC3(C)C)C)C
• Canonical SMILES: OC(=O)CCC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC13C2C(OC1)C(C)(C)CC3)C)C
• InChI: InChI=1S/C34H54O5/c1-29(2)16-18-34-19-17-32(6)21(27(34)28(29)38-20-34)8-9-23-31(5)14-13-24(39-26(37)11-10-25(35)36)30(3,4)22(31)12-15-33(23,32)7/h21-24,27-28H,8-20H2,1-7H3,(H,35,36)/t21?,22?,23?,24?,27?,28?,31-,32+,33+,34?/m0/s1
• InChIKey: VGKCTPZQAGVLMW-YKZNFUDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-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-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: 164243142
• PubChem CID: 16396769

CALCULATED PROPERTIES

• Acid pKa: 4.258096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.538919
• LogD (pH = 7.4): 3.8096848
• Log P: 6.8027835
• Molar Refractivity: 150.8052 cm^3
• Polarizability: 60.94408 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds