propyl 10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

• ChemBase编号: 181549
• 分子式: C37H58O6
• 平均质量: 598.85282
• 单一同位素质量: 598.42333958
• SMILES: C12(C3C(C4(C(=CC3)C3C(C(=O)OCCC)(CC4)CCC(C3)(C)C)C)(CCC1C(C(C(C2)OC(=O)C)OC(=O)C)(C)C)C)C
• Canonical SMILES: CCCOC(=O)C12CCC(CC2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CC(C(C1(C)C)OC(=O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C37H58O6/c1-11-20-41-31(40)37-18-16-32(4,5)21-26(37)25-12-13-29-34(8)22-27(42-23(2)38)30(43-24(3)39)33(6,7)28(34)14-15-36(29,10)35(25,9)17-19-37/h12,26-30H,11,13-22H2,1-10H3
• InChIKey: UQTYFVNEWZQAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
• IUPAC传统名: propyl 10,11-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

登记号

• PubChem SID: 164237459
• PubChem CID: 3480034

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.427405
• LogD (pH = 7.4): 7.427405
• Log P: 7.427405
• 摩尔折射率: 167.3307 cm^3
• 极化性: 67.28319 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 8
• 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