4-{[(1R,2R,5S,8R,10R,13R,14R,17R)-17-[(3-carboxypropanoyl)oxy]-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}-4-oxobutanoic acid

• ChemBase ID: 207994
• Molecular Formular: C38H58O8
• Molecular Mass: 642.86232
• Monoisotopic Mass: 642.41316882
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C([C@H](OC(=O)CCC(=O)O)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)CCC(=O)O)C)C
• Canonical SMILES: O=C(OC[C@@]12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)OC(=O)CCC(=O)O)C(=C)C)CCC(=O)O
• InChI: InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42)/t24-,25+,26?,27+,28+,33?,35-,36+,37+,38+/m0/s1
• InChIKey: KVBSNHACBJJCBD-VRPOHRAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,2R,5S,8R,10R,13R,14R,17R)-17-[(3-carboxypropanoyl)oxy]-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}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(1R,2R,5S,8R,10R,13R,14R,17R)-17-[(3-carboxypropanoyl)oxy]-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}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164263904
• PubChem CID: 16402022

CALCULATED PROPERTIES

• Acid pKa: 3.9470515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1528726
• LogD (pH = 7.4): 0.699113
• Log P: 6.6992517
• Molar Refractivity: 172.7726 cm^3
• Polarizability: 69.41025 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds