(1S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

• ChemBase编号: 165045
• 分子式: C40H56O
• 平均质量: 552.87204
• 单一同位素质量: 552.43311641
• SMILES: C1(=C(C[C@@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C)/C)/C
• Canonical SMILES: O[C@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C
• InChI: InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1
• InChIKey: DMASLKHVQRHNES-GMKWGACXSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol
• IUPAC传统名: (1S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol
• 别名: (3S)-β,β-Caroten-3-ol; ent-β-Cryptoxanthin; (3S)-β-Cryptoxanthin

登记号

• CAS号: 1200446-88-3
• PubChem SID: 162259178
• PubChem CID: 44554791

理论计算性质

• Acid pKa: 18.907213
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 9.737363
• LogD (pH = 7.4): 9.737363
• Log P: 9.737363
• 摩尔折射率: 193.2813 cm^3
• 极化性: 71.1635 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - C827505

The R-enatiomer of (3S)-β-Cryptoxanthin (C827500), a natural caratenoid pigment that is an antioxidant which helps prevent free radical damage to cells and DNA as well as being a potential chemopreventative agent against lung cancer.

参考文献

• Lorenzo, Y. et al.: Carcinogen., 30, 308 (2008)
• Lian, F. et al.: Int. J. Cancer, 119, 2084 (2008)
• Fu. H. et al.: Food Chem., 122, 602 (2008)