125282-12-4 (1H-萘并[2,1-a]x吨-1-甲醇,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-十四氢-10-羟基-1,4a,6a,12b-四甲基-(1S,4aR,4bR,6aS,12aS,12bR,14aR)-,1H-Naphtho[2,1-a]xanthene-1-methanol,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-hydroxy-1,4a,6a,12b-tetramethyl-,(1S,4aR,4bR,6aS,12aS,12bR,14aR)-)

CAS号:
125282-12-4
中文名称:
1H-萘并[2,1-a]x吨-1-甲醇,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-十四氢-10-羟基-1,4a,6a,12b-四甲基-(1S,4aR,4bR,6aS,12aS,12bR,14aR)-
英文名称:
1H-Naphtho[2,1-a]xanthene-1-methanol,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-hydroxy-1,4a,6a,12b-tetramethyl-,(1S,4aR,4bR,6aS,12aS,12bR,14aR)-
分子式:
C26H38O3
分子量:
398.57812833786

1H-萘并[2,1-a]x吨-1-甲醇,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-十四氢-10-羟基-1,4a,6a,12b-四甲基-(1S,4aR,4bR,6aS,12aS,12bR,14aR)-(125282-12-4)名称与标识符

名称

英文别名:
1H-Naphtho[2,1-a]xanthene-1-methanol,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-hydroxy-1,4a,6a,12b-tetramethyl-,(1S,4aR,4bR,6aS,12aS,12bR,14aR)-;1H-Naphtho[2,1-a]xanthene-1-methanol,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10...;1H-Naphtho[2,1-a]xanthene-1-methanol,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-hydroxy-1,4a,6a,12b-tetramethy;23-Hydroxy-4,8-dimethyl-16,24-cyclo-D(17a)-homo-21-nor-17a-oxa-5α-chola-16,20(22),23-triene-4β-methanol;16,24-Cyclo-D(17a)-homo-21-nor-17a-oxachola-16,20(22),23-triene-4-methanol,23-hydroxy-4,8-dimethyl-, (4b,5a)-;1H-Naphtho[2,1-a]xanthene-1-methanol,2,3,4,4a,5,6,12,12a,12b,13,14,14a-dodecahydro-10-hydroxy-1,4a,6a,12b-tetramethyl-,(1S,4aR,4bR,6aS,12aS,12bR,14aR)- (9CI);1H-Naphtho[2,1-a]xanthene-1-methanol,2,3,4,4a,5,6,12,12a,12b,13,14,14a-dodecahydro-10-hydroxy-1,4a,6a,12b-tetramethyl-,[1S-(1a,4aa,4bb,6aa,12ab,12ba,14ab)]-;Strongylop;Strongylophorine 5;125282-12-4;(1R,2S,11S,14R,15R,19S,20R)-19-(Hydroxymethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol;

标识符

InChIKey:
JLVBEXQDLDDXFM-PZLSHCGPSA-N
Inchi:
1S/C26H38O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,20-22,27-28H,5,8-13,15-16H2,1-4H3/t20-,21+,22-,23+,24-,25+,26-/m0/s1
SMILES:
O1C2C=CC(=CC=2C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@H]2[C@@](C)(CO)CCC[C@]12C)O

1H-萘并[2,1-a]x吨-1-甲醇,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-十四氢-10-羟基-1,4a,6a,12b-四甲基-(1S,4aR,4bR,6aS,12aS,12bR,14aR)-(125282-12-4)物化性质

实验特性

  • PSA : 49.69

计算特性

  • 精确分子量 : 398.28224
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 398.282
  • 重原子数量 : 29
  • 复杂度 : 650
  • 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 : 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) : 6.4
  • 拓扑分子极性表面积 : 49.7A^2