40516-48-1 (托可维A酸,dl-α-Tocopheryl Retinoate)

CAS号:
40516-48-1
中文名称:
托可维A酸
英文名称:
dl-α-Tocopheryl Retinoate
分子式:
C49H76O3
分子量:
713.125955581665

托可维A酸(40516-48-1)名称与标识符

名称

中文别名:
托可维A酸;维 A 生育醇酯;3,4-二氢-2,5,7,8-四甲基-2-(4,8,12-三甲基十三烷基)-2H-1-苯并吡喃-6-基-3,7-二甲基-9-(2,6,6-三甲基环己烯)-2,4,6,8-壬四烯酸酯;维甲酸维E酯;维甲酸维E酯,AR;维A生育醇酯;
英文别名:
Tretinoin Tocoferil;[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;dl-α-Tocopheryl Retinoate;TOCORETINATE;tretinoin tocoferi;3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate;NCGC00181354-01;Tocopheryl retinoate;CTD060B1SS;UNII-0WN694NBMM;TRETINOIN TOCOFERIL [JAN];Tocorretinate;L-300;D-.ALPHA.-TOCOPHEROL RETINOATE;0WN694NBMM;TOCORETINATE [MI];AC-790;Q27114835;Tretinoin tocoferil [INN];DTXSID6046923;TOCORETINATE [JAN];UNII-CTD060B1SS;RETINOIC ACID, (2R)-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER;dl-alpha-TocopherylRetinoate;D01516;Retinoic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, (2R-(2R*(4R*,8R*)))-;RETINOIC ACID .ALPHA.-TOCOPHERYL ESTER [MI];40516-48-1;(+/-)-(2R*)-2,5,7,8-TETRAMETHYL-2-((4R*,8R*)-4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANYL RETINOATE;CHEBI:32240;olcenon;alpha-Tocopheryl retinoate;RETINOIC ACID, 3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER, (2R*(4R*,8R*))-(+/-)-;CAS-40516-48-1;d-alpha-Tocopheryl Retinoate;AC1NQZMB;RETINOIC ACID, (2R)-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER, (+/-)-;TOCOPHERYL RETINOATE [INCI];Toco-retinoate;D-.ALPHA.-TOCOPHERYL RETINOATE;SCHEMBL668391;(+-)-(2R*)-2,5,7,8-Tetramethyl-2-((4R*,8R*)-4,8,12-trimethyltridecyl)-6-chromanyl retinoate;(2E,4E,6E,8E)-((R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoate;CHEMBL262520;AKOS015961939;L300;N021;.ALPHA.-TOCOPHERYL RETINOATE;Tox21_112812;[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;40516-49-2;dl-alpha-Tocopheryl Retinoate;N-021;Tretinoin tocoferil (JAN);DTXCID4026923;TRETINOIN TOCOFERIL [WHO-DD];

标识符

MDL:
MFCD00909856
InChIKey:
RIQIJXOWVAHQES-UNAKLNRMSA-N
Inchi:
1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1
SMILES:
O1C2C(C)=C(C)C(=C(C)C=2CC[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)=O

托可维A酸(40516-48-1)物化性质

实验特性

  • LogP : 14.57160
  • PSA : 35.53000
  • 折射率 : 1.523
  • 沸点 : 761.3±60.0 °C at 760 mmHg
  • 熔点 : Not available
  • 蒸气压 : 0.0±2.6 mmHg at 25°C
  • 闪点 : 339.8±27.5 °C
  • 密度 : 1.0±0.1 g/cm3

计算特性

  • 精确分子量 : 712.57900
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 19
  • 同位素质量 : 712.579446
  • 重原子数量 : 52
  • 复杂度 : 1280
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 4
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 16.9
  • 拓扑分子极性表面积 : 35.5

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托可维A酸(40516-48-1)参考资料

Reaxys RN:
PubChem CID: