134515-53-0 ([(2S,3S,5S,10S,13S,16S,17R)-16-羟基-17-[1-羟基-3-(1-异丙基-2-甲基-环丙基)-1-甲基-丙基]-10,13-二甲基-3-磺酰基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊基[a]菲-2-基]硫酸氢,[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[1-hydroxy-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate)

CAS号:
134515-53-0
中文名称:
[(2S,3S,5S,10S,13S,16S,17R)-16-羟基-17-[1-羟基-3-(1-异丙基-2-甲基-环丙基)-1-甲基-丙基]-10,13-二甲基-3-磺酰基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊基[a]菲-2-基]硫酸氢
英文名称:
[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[1-hydroxy-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
分子式:
C30H52O10S2
分子量:
636.857888221741

[(2S,3S,5S,10S,13S,16S,17R)-16-羟基-17-[1-羟基-3-(1-异丙基-2-甲基-环丙基)-1-甲基-丙基]-10,13-二甲基-3-磺酰基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊基[a]菲-2-基]硫酸氢(134515-53-0)名称与标识符

名称

英文别名:
[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[1-hydroxy-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate;[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[1-hydroxy-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]ph;[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[2-hydroxy-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant;[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[1-hydroxy-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;24-Norcholane-2,3,16,20-tetrol, 23-[2-methyl-1-(1-methylethyl)cyclopropyl]-, 2,3-bis(hydrogen sulfate), (2.beta.,3.alpha.,5.alpha.,16.beta.,20.xi.)-;24-Norcholane-2,3,16,20-tetrol, 23-(2-methyl-1-(1-methylethyl)cyclopropyl)-, 2,3-bis(hydrogen sulfate), (2beta,3alpha,5alpha,16beta,20xi)-;Sterol HB99;134515-53-0;Weinbersterol disulfate A;

标识符

InChIKey:
DNLPVXFQHZAMAQ-KRENUUKMSA-N
Inchi:
1S/C30H52O10S2/c1-17(2)30(15-18(30)3)12-11-29(6,32)26-23(31)14-22-20-8-7-19-13-24(39-41(33,34)35)25(40-42(36,37)38)16-28(19,5)21(20)9-10-27(22,26)4/h17-26,31-32H,7-16H2,1-6H3,(H,33,34,35)(H,36,37,38)/t18?,19-,20?,21?,22?,23-,24-,25-,26-,27-,28-,29?,30?/m0/s1
SMILES:
S(=O)(=O)(O)O[C@@H]1[C@H](C[C@@H]2CCC3C(CC[C@]4(C)[C@@H](C(C)(CCC5(C(C)C)CC5C)O)[C@H](CC43)O)[C@@]2(C)C1)OS(=O)(=O)O

[(2S,3S,5S,10S,13S,16S,17R)-16-羟基-17-[1-羟基-3-(1-异丙基-2-甲基-环丙基)-1-甲基-丙基]-10,13-二甲基-3-磺酰基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊基[a]菲-2-基]硫酸氢(134515-53-0)物化性质

计算特性

  • 精确分子量 : 636.30019020g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 9
  • 同位素质量 : 636.30019020g/mol
  • 重原子数量 : 42
  • 复杂度 : 1240
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 6
  • 确定化学键立构中心数量 : 0
  • 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) : 5.9
  • 拓扑分子极性表面积 : 184Ų