methyl (2R,4aR,6aS,6bR,10S,12aS)-10-(acetyloxy)-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,12b-octadecahydropicene-2-carboxylate

• ChemBase编号: 201709
• 分子式: C33H48O5
• 平均质量: 524.73122
• 单一同位素质量: 524.35017464
• SMILES: C12=C3[C@]([C@]4(C([C@@]5(C(C([C@@H](OC(=O)C)CC5)(C)C)CC4)C)C=C3)C)(CC[C@]1(C(=O)C[C@@](C2)(C(=O)OC)C)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CC(=O)[C@]2(C(=C3C=CC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)OC(=O)C)C1)C
• InChI: InChI=1S/C33H48O5/c1-20(34)38-26-13-14-31(6)23(28(26,2)3)12-15-33(8)24(31)11-10-21-22-18-29(4,27(36)37-9)19-25(35)30(22,5)16-17-32(21,33)7/h10-11,23-24,26H,12-19H2,1-9H3/t23?,24?,26-,29+,30+,31-,32+,33+/m0/s1
• InChIKey: RMZYIISVYNLCBS-KTEFUBDHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257619
• PubChem CID: 16399911

理论计算性质

• Acid pKa: 17.178377
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.10899
• LogD (pH = 7.4): 6.10899
• Log P: 6.10899
• 摩尔折射率: 149.0883 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: Rare Derivatives of Natural Compounds