methyl (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-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-carboxylate

• ChemBase编号: 185967
• 分子式: C31H46O4
• 平均质量: 482.69454
• 单一同位素质量: 482.33960995
• SMILES: C12=CC(=O)C3[C@]([C@@]1(CC[C@@]1(C2=C[C@@](C(=O)OC)(CC1)C)C)C)(CCC1[C@@]3(CC[C@@H](C1(C)C)O)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C(=C1)C1=CC(=O)C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17-18,22-24,33H,9-16H2,1-8H3/t22?,23-,24?,27+,28-,29-,30+,31+/m0/s1
• InChIKey: PNXIHWXLABLWJD-KENXXGPBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241877
• PubChem CID: 16396426

理论计算性质

• Acid pKa: 19.48942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7716427
• LogD (pH = 7.4): 5.7716427
• Log P: 5.7716427
• 摩尔折射率: 139.8876 cm^3
• 极化性: 55.15442 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 2
• 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