86632-20-4 (直楔草酸,Orthosphenic acid)

CAS号:
86632-20-4
中文名称:
直楔草酸
英文名称:
Orthosphenic acid
分子式:
C30H48O5
分子量:
488.699130058289
植物源:

直楔草酸(86632-20-4)名称与标识符

名称

英文别名:
orthosphenic acid;Orthophenic acid;BDBM50242237;(2R,3R,4R,4aR,6aS,6bR,8aS,11R,12aR,12bS,14aR,14bS)-Eicosahydro-2,3-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-2H-3,4a-(epoxymethano)picene-11-carboxylic acid (ACI);D:A-Friedooleanan-29-oic acid, 3,24-epoxy-2,3-dihydroxy-, (2α,3β,20α)- (ZCI);2H-3,4a-(Epoxymethano)picene-11-carboxylic acid, eicosahydro-2,3-dihydroxy-4,6b,8a,11,12b,14a-hexamethyl-, [2R-(2α,3β,4β,4aβ,6aα,6bβ,8aβ,11α,12aβ,12bα,14aβ,14bα)]-;AC-35123;AKOS040763667;CHEMBL515079;(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid;SCHEMBL2396346;(2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-5H-3,5a-methanochryseno[2,1-c]oxepine-12-carboxylic acid;2H-3,4a-(Epoxymethano)picene-11-carboxylic acid, eicosahydro-2,3-dihydroxy-4,6b,8,11,12b,14a-hexamethyl-, (2R-(2-alpha,3-beta,4-beta,4a-beta,6a-alpha,6b-beta,8a-beta,11-alpha,12a-beta,12b-alpha,14a-beta,14b-alpha))-;86632-20-4;CHEBI:132615;DTXSID301006973;2,3-Dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-5H-3,5a-methanochryseno[2,1-c]oxepine-12-carboxylic acid;DA-76466;(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0(1),(1)?.0?,(1)?.0?,(1)?.0?,(1)(3)]tetracosane-11-carboxylic acid;(1S,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0,.0,.0,.0,]tetracosane-11-carboxylate;(1R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.01,18.04,17.05,14.08,13)tetracosane-11-carboxylic acid;(1S,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-20,21-Dihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo(19.2.1.0,.0,.0,.0,)tetracosane-11-carboxylate;TS-10155;(2R,3R,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-2,3-dihydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-5H-3,5a-methanochryseno(2,1-c)oxepine-12-carboxylic acid;

标识符

InChIKey:
JPAXVSRGFJVPEU-GGQQGAMYSA-N
Inchi:
1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18?,19-,20-,21+,22+,24+,25+,26+,27+,28-,29-,30+/m0/s1
SMILES:
CC1[C@]2(OC[C@]31CC[C@@H]1[C@]4(CC[C@]5(CC[C@@](C[C@H]5[C@@]4(CC[C@@]1(C)[C@@H]3C[C@H]2O)C)(C)C(=O)O)C)C)O

直楔草酸(86632-20-4)物化性质

计算特性

  • 精确分子量 : 488.35017463 g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 1
  • 同位素质量 : 488.35017463 g/mol
  • 重原子数量 : 35
  • 复杂度 : 951
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 不确定原子立构中心数量 : 0
  • 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) : 6.3
  • 拓扑分子极性表面积 : 87
  • 分子量 : 488.7

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