(2S,4aS,6aS,6bR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-2-carboxylic acid

• ChemBase编号: 186119
• 分子式: C31H46O5
• 平均质量: 498.69394
• 单一同位素质量: 498.33452457
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2=C[C@@](C(=O)O)(CC1)C)C)C)(CCC1[C@@]3(CC[C@@H](C1(C)C)OCO)C)C
• Canonical SMILES: OCO[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2C(=O)C=C2[C@@]1(C)CC[C@@]1(C2=C[C@](C)(CC1)C(=O)O)C)C)C
• InChI: InChI=1S/C31H46O5/c1-26(2)22-8-11-31(7)24(29(22,5)10-9-23(26)36-18-32)21(33)16-19-20-17-28(4,25(34)35)13-12-27(20,3)14-15-30(19,31)6/h16-17,22-24,32H,8-15,18H2,1-7H3,(H,34,35)/t22?,23-,24?,27+,28-,29-,30+,31+/m0/s1
• InChIKey: YUPJVLIAKAOESJ-KENXXGPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4aS,6aS,6bR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-2-carboxylic acid
• IUPAC传统名: (2S,4aS,6aS,6bR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,7,8,8a,10,11,12,12b-decahydro-3H-picene-2-carboxylic acid

登记号

• PubChem SID: 164242029
• PubChem CID: 16396477

理论计算性质

• Acid pKa: 4.358354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5187387
• LogD (pH = 7.4): 2.769121
• Log P: 5.688874
• 摩尔折射率: 140.9715 cm^3
• 极化性: 55.592384 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds