173355-87-8 (吡喃并[3,2-a]黄原-12(1H)-酮,9-[(1S,3S)-1,3-二甲基-2-氧代戊基]-2,3,4a,5,6,6a,12a,12b-八氢-8,11-二羟基-3-(1-羟基-1-甲基乙基)-6a,12b-二甲基-(3R,4aR,6aR,12aR,12bR)-,Pyrano[3,2-a]xanthen-12(1H)-one,9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-2,3,4a,5,6,6a,12a,12b-octahydro-8,11-dihydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-,(3R,4aR,6aR,12aR,12bR)-)

CAS号:
173355-87-8
中文名称:
吡喃并[3,2-a]黄原-12(1H)-酮,9-[(1S,3S)-1,3-二甲基-2-氧代戊基]-2,3,4a,5,6,6a,12a,12b-八氢-8,11-二羟基-3-(1-羟基-1-甲基乙基)-6a,12b-二甲基-(3R,4aR,6aR,12aR,12bR)-
英文名称:
Pyrano[3,2-a]xanthen-12(1H)-one,9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-2,3,4a,5,6,6a,12a,12b-octahydro-8,11-dihydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-,(3R,4aR,6aR,12aR,12bR)-
分子式:
C28H40O7
分子量:
488.61300945282

吡喃并[3,2-a]黄原-12(1H)-酮,9-[(1S,3S)-1,3-二甲基-2-氧代戊基]-2,3,4a,5,6,6a,12a,12b-八氢-8,11-二羟基-3-(1-羟基-1-甲基乙基)-6a,12b-二甲基-(3R,4aR,6aR,12aR,12bR)-(173355-87-8)名称与标识符

名称

英文别名:
Pyrano[3,2-a]xanthen-12(1H)-one,9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-2,3,4a,5,6,6a,12a,12b-octahydro-8,11-dihydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-,(3R,4aR,6aR,12aR,12bR)-;Pyrano[3,2-a]xanthen-12(1H)-one,9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-2,3,4a,5,6,6a,12a,12b-octahydro-8,11-dihydroxy-3-(1-hydr;CochlioquinoneA,20-de(acetyloxy)-14,17-dideoxo-11-deoxy-14,17-dihydro-14,17-dihydroxy-11,20-dioxo-;Isocochlioquinone C;Pyrano[3,2-a]xanthen-12(1H)-one, 9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-2,3,4a,5,6,6a,12a,12b-octahydro-8,11-dihydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-, (3R,4aR,6aR,12aR,12bR)-;Isocochlioquinone G;(+)-Isocochlioquinone C;

标识符

InChIKey:
NZUVNIFDHVYNAE-AXSAHRJFSA-N
Inchi:
1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,25,29,31,33H,8-12H2,1-7H3/t14-,15-,18+,19+,25+,27-,28+/m0/s1
SMILES:
C1(=O)C2=C(C(O)=C([C@H](C)C(=O)[C@@H](C)CC)C=C2O)O[C@@]2(C)[C@@]1([H])[C@@]1(C)CC[C@H](C(O)(C)C)O[C@]1([H])CC2

吡喃并[3,2-a]黄原-12(1H)-酮,9-[(1S,3S)-1,3-二甲基-2-氧代戊基]-2,3,4a,5,6,6a,12a,12b-八氢-8,11-二羟基-3-(1-羟基-1-甲基乙基)-6a,12b-二甲基-(3R,4aR,6aR,12aR,12bR)-(173355-87-8)物化性质

计算特性

  • 氢键供体数量 : 3
  • 氢键受体数量 : 7
  • 重原子数量 : 35
  • 疏水参数计算参考值(XlogP) : 3.032