(1R,2R,5S,8R,10R,14R,17S)-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]henicosane-5-carboxylic acid

• ChemBase ID: 203412
• Molecular Formular: C34H52O6
• Molecular Mass: 556.77308
• Monoisotopic Mass: 556.37638938
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@@H](OC(=O)CCC(=O)O)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](C(=O)O)(CC2)CC[C@H]1C(=C)C)C)C
• Canonical SMILES: O=C(O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C(=O)O)C)C)CCC(=O)O
• InChI: InChI=1S/C34H52O6/c1-20(2)21-12-17-34(29(38)39)19-18-32(6)22(28(21)34)8-9-24-31(5)15-14-25(40-27(37)11-10-26(35)36)30(3,4)23(31)13-16-33(24,32)7/h21-25,28H,1,8-19H2,2-7H3,(H,35,36)(H,38,39)/t21-,22+,23?,24?,25-,28?,31-,32+,33+,34-/m0/s1
• InChIKey: IPNHFMOCGOTVDP-WXZLCLQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,10R,14R,17S)-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]henicosane-5-carboxylic acid
• IUPAC Traditional name: (1R,2R,5S,8R,10R,14R,17S)-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]henicosane-5-carboxylic acid

Database IDs

• PubChem SID: 164259322
• PubChem CID: 16400728

CALCULATED PROPERTIES

• Acid pKa: 4.1363945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.820071
• LogD (pH = 7.4): 1.3140122
• Log P: 6.9057274
• Molar Refractivity: 152.6703 cm^3
• Polarizability: 61.257973 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds