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编号: 180823
• 分子式: C33H54O4
• 平均质量: 514.77946
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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

登记号

• PubChem SID: 164236733
• PubChem CID: 16395058

理论计算性质

• Acid pKa: 13.627314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.545154
• LogD (pH = 7.4): 6.545154
• Log P: 6.545154
• 摩尔折射率: 149.0277 cm^3
• 极化性: 59.62795 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds