2-({[(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}carbonyl)benzoic acid

• ChemBase ID: 191585
• Molecular Formular: C38H52O6
• Molecular Mass: 604.81588
• Monoisotopic Mass: 604.37638938
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)c5c(C(=O)O)cccc5)CC4)(C)C)CC3)C)CCC1C1C3(C(=O)OC1C(CC3)(C)C)CC2)C)C
• Canonical SMILES: O=C1OC2C3C1(CC[C@@]1(C3CCC3[C@@]1(C)CCC1[C@]3(C)CCC(C1(C)C)OC(=O)c1ccccc1C(=O)O)C)CCC2(C)C
• InChI: InChI=1S/C38H52O6/c1-33(2)18-20-38-21-19-36(6)24(28(38)29(33)44-32(38)42)12-13-26-35(5)16-15-27(34(3,4)25(35)14-17-37(26,36)7)43-31(41)23-11-9-8-10-22(23)30(39)40/h8-11,24-29H,12-21H2,1-7H3,(H,39,40)/t24?,25?,26?,27?,28?,29?,35-,36+,37+,38?/m0/s1
• InChIKey: RAPPKYAGWMUEGB-OOGHRHTNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247495
• PubChem CID: 16397687

CALCULATED PROPERTIES

• Acid pKa: 3.0837095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2791963
• LogD (pH = 7.4): 5.2011395
• Log P: 8.664909
• Molar Refractivity: 167.799 cm^3
• Polarizability: 66.875175 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds