(1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase编号: 119721
• 分子式: C30H48O5
• 平均质量: 488.69912
• 单一同位素质量: 488.35017464
• SMILES: C12=CCC3[C@@]4(C([C@@]([C@@H]([C@@H](C4)O)O)(CO)C)CC[C@]3([C@@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O)C)C)C
• Canonical SMILES: OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C
• InChI: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21?,22?,23+,24-,26+,27+,28-,29-,30+/m1/s1
• InChIKey: JXSVIVRDWWRQRT-SVCFHXMWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC传统名: (1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• 别名: (1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

登记号

• PubChem SID: 162107752
• PubChem CID: 16394661

理论计算性质

• Acid pKa: 4.7441254
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.4007869
• LogD (pH = 7.4): 1.6238283
• Log P: 4.2261305
• 摩尔折射率: 136.8342 cm^3
• 极化性: 54.46818 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true