2-({[(1R,2R,5S,8R,10R,13R,14R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methoxy}carbonyl)benzoic acid

• ChemBase ID: 208180
• Molecular Formular: C40H56O6
• Molecular Mass: 632.86904
• Monoisotopic Mass: 632.40768951
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C(C(OC(=O)C)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)c1c(C(=O)O)cccc1)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)COC(=O)c1ccccc1C(=O)O)C)C
• InChI: InChI=1S/C40H56O6/c1-24(2)26-15-20-40(23-45-35(44)28-12-10-9-11-27(28)34(42)43)22-21-38(7)29(33(26)40)13-14-31-37(6)18-17-32(46-25(3)41)36(4,5)30(37)16-19-39(31,38)8/h9-12,26,29-33H,1,13-23H2,2-8H3,(H,42,43)/t26-,29+,30?,31+,32?,33?,37-,38+,39+,40+/m0/s1
• InChIKey: IJEVCNPWWCDYER-LWLHMWQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,2R,5S,8R,10R,13R,14R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methoxy}carbonyl)benzoic acid
• IUPAC Traditional name: 2-({[(1R,2R,5S,8R,10R,13R,14R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methoxy}carbonyl)benzoic acid

Database IDs

• PubChem SID: 164264090
• PubChem CID: 16402117

CALCULATED PROPERTIES

• Acid pKa: 3.0846224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.3764143
• LogD (pH = 7.4): 5.2976418
• Log P: 8.761284
• Molar Refractivity: 178.9127 cm^3
• Polarizability: 71.04283 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds