methyl (2S,4aS,6aS,6bR,10S,12aS)-10-(acetyloxy)-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: 186283
• 分子式: C33H48O5
• 平均质量: 524.73122
• 单一同位素质量: 524.35017464
• 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)OC(=O)C)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)OC(=O)C)C
• InChI: InChI=1S/C33H48O5/c1-20(34)38-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(35)18-21-22-19-30(5,27(36)37-9)15-14-29(22,4)16-17-32(21,33)7/h18-19,24-26H,10-17H2,1-9H3/t24?,25-,26?,29+,30-,31-,32+,33+/m0/s1
• InChIKey: WLYQWRSVIUXFMI-IXRNJNHDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4aS,6aS,6bR,10S,12aS)-10-(acetyloxy)-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-(acetyloxy)-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: 164242193
• PubChem CID: 16396538

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.212768
• LogD (pH = 7.4): 6.212768
• Log P: 6.212768
• 摩尔折射率: 149.0391 cm^3
• 极化性: 58.98187 Å^3
• 极化表面积: 69.67 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: Derivatives & analogs of Natural Compounds