ethyl (2S,4aR,6aR,6bS,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylate

• ChemBase编号: 202632
• 分子式: C32H48O4
• 平均质量: 496.72112
• 单一同位素质量: 496.35526002
• SMILES: C12=CC=C3[C@]([C@@]1(CCC1[C@@]2(CC[C@@H](C1(C)C)O)C)C)(CC[C@@]1(C3C[C@](C(=O)OCC)(CC1=O)C)C)C
• Canonical SMILES: CCOC(=O)[C@]1(C)CC(=O)[C@]2(C(C1)C1=CC=C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C32H48O4/c1-9-36-26(35)28(4)18-21-20-10-11-23-30(6)14-13-24(33)27(2,3)22(30)12-15-32(23,8)31(20,7)17-16-29(21,5)25(34)19-28/h10-11,21-22,24,33H,9,12-19H2,1-8H3/t21?,22?,24-,28-,29+,30-,31+,32+/m0/s1
• InChIKey: MNTBINLIQTYDBQ-SVZJTAAMSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S,4aR,6aR,6bS,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylate
• IUPAC传统名: ethyl (2S,4aR,6aR,6bS,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-4-oxo-3,5,6,7,8,8a,10,11,12,14b-decahydro-1H-picene-2-carboxylate

登记号

• PubChem SID: 164258542
• PubChem CID: 16400268

理论计算性质

• Acid pKa: 17.61596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.0246725
• LogD (pH = 7.4): 6.0246725
• Log P: 6.0246725
• 摩尔折射率: 144.6854 cm^3
• 极化性: 56.9972 Å^3
• 极化表面积: 63.6 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: Rare Derivatives of Natural Compounds