2-{[(3R,6aR,6bS,8aS,11S,14aR,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}benzoic acid

• ChemBase ID: 210789
• Molecular Formular: C38H52O6
• Molecular Mass: 604.81588
• Monoisotopic Mass: 604.37638938
• SMILES: C12=CC(=O)[C@H]3[C@]([C@@]1(CC[C@@]1(C2C[C@@](C(=O)OC)(CC1)C)C)C)(CCC1[C@@]3(CC[C@H](C1(C)C)Oc1c(C(=O)O)cccc1)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C(C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@H](C1(C)C)Oc1ccccc1C(=O)O)C
• InChI: InChI=1S/C38H52O6/c1-33(2)28-13-16-38(7)30(36(28,5)15-14-29(33)44-27-12-10-9-11-23(27)31(40)41)26(39)21-24-25-22-35(4,32(42)43-8)18-17-34(25,3)19-20-37(24,38)6/h9-12,21,25,28-30H,13-20,22H2,1-8H3,(H,40,41)/t25?,28?,29-,30-,34-,35+,36+,37-,38-/m1/s1
• InChIKey: LNZWDWPFTHLSHQ-NCXWGINBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,6aR,6bS,8aS,11S,14aR,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}benzoic acid
• IUPAC Traditional name: 2-{[(3R,6aR,6bS,8aS,11S,14aR,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy}benzoic acid

Database IDs

• PubChem SID: 164266699
• PubChem CID: 16403489

CALCULATED PROPERTIES

• Acid pKa: 3.7121615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.3818994
• LogD (pH = 7.4): 4.868424
• Log P: 8.168957
• Molar Refractivity: 170.5537 cm^3
• Polarizability: 67.37235 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