2-({[(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}carbonyl)benzoic acid

• ChemBase ID: 187209
• Molecular Formular: C38H54O5
• Molecular Mass: 590.83236
• Monoisotopic Mass: 590.39712483
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)c5c(C(=O)O)cccc5)CC4)(C)C)CC3)C)CCC1C1C3OCC1(CC2)CCC3(C)C)C)C
• Canonical SMILES: O=C(c1ccccc1C(=O)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/C38H54O5/c1-33(2)18-20-38-21-19-36(6)25(29(38)30(33)42-22-38)12-13-27-35(5)16-15-28(34(3,4)26(35)14-17-37(27,36)7)43-32(41)24-11-9-8-10-23(24)31(39)40/h8-11,25-30H,12-22H2,1-7H3,(H,39,40)/t25?,26?,27?,28?,29?,30?,35-,36+,37+,38?/m0/s1
• InChIKey: UWRNPJWINMCXCL-RHTNIPKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(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}carbonyl)benzoic acid
• IUPAC Traditional name: 2-({[(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}carbonyl)benzoic acid

Database IDs

• PubChem SID: 164243119
• PubChem CID: 16396765

CALCULATED PROPERTIES

• Acid pKa: 3.0837095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.303965
• LogD (pH = 7.4): 5.2259083
• Log P: 8.689678
• Molar Refractivity: 167.8386 cm^3
• Polarizability: 66.79943 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds