propyl (6aR,6bR,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

• ChemBase ID: 180823
• Molecular Formular: C33H54O4
• Molecular Mass: 514.77946
• Monoisotopic Mass: 514.40221021
• SMILES: [C@]12(C3[C@]([C@@]4(C(=CC3)C3C(C(=O)OCCC)(CC4)CCC(C3)(C)C)C)(CCC1C(C(C(C2)O)O)(C)C)C)C
• Canonical SMILES: CCCOC(=O)C12CCC(CC2C2=CCC3[C@@]([C@]2(CC1)C)(C)CCC1[C@]3(C)CC(C(C1(C)C)O)O)(C)C
• InChI: InChI=1S/C33H54O4/c1-9-18-37-27(36)33-16-14-28(2,3)19-22(33)21-10-11-25-30(6)20-23(34)26(35)29(4,5)24(30)12-13-32(25,8)31(21,7)15-17-33/h10,22-26,34-35H,9,11-20H2,1-8H3/t22?,23?,24?,25?,26?,30-,31-,32+,33?/m0/s1
• InChIKey: OHOIXHWNPWXWAQ-VVJNWXIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (6aR,6bR,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
• IUPAC Traditional name: propyl (6aR,6bR,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Database IDs

• PubChem SID: 164236733
• PubChem CID: 16395058

CALCULATED PROPERTIES

• Acid pKa: 13.627314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.545154
• LogD (pH = 7.4): 6.545154
• Log P: 6.545154
• Molar Refractivity: 149.0277 cm^3
• Polarizability: 59.62795 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds