36084-18-1 (3H-氧酰基四氢呋喃并[2,3-d]环氧并[f]异吲哚-11,13(4H,14H)-二酮,5,6,7,8,15,15a,16,16a,17a,17b-十氢-8-羟基-4,16,16a-三甲基-15-(苯基甲基)-(1E,4R,8R,9E,12aS,15S,15aS,16S,16aR,17aS,17bS)-,3H-Oxacyclotetradecino[2,3-d]oxireno[f]isoindole-11,13(4H,14H)-dione,5,6,7,8,15,15a,16,16a,17a,17b-decahydro-8-hydroxy-4,16,16a-trimethyl-15-(phenylmethyl)-,(1E,4R,8R,9E,12aS,15S,15aS,16S,16aR,17aS,17bS)-)

CAS号:
36084-18-1
中文名称:
3H-氧酰基四氢呋喃并[2,3-d]环氧并[f]异吲哚-11,13(4H,14H)-二酮,5,6,7,8,15,15a,16,16a,17a,17b-十氢-8-羟基-4,16,16a-三甲基-15-(苯基甲基)-(1E,4R,8R,9E,12aS,15S,15aS,16S,16aR,17aS,17bS)-
英文名称:
3H-Oxacyclotetradecino[2,3-d]oxireno[f]isoindole-11,13(4H,14H)-dione,5,6,7,8,15,15a,16,16a,17a,17b-decahydro-8-hydroxy-4,16,16a-trimethyl-15-(phenylmethyl)-,(1E,4R,8R,9E,12aS,15S,15aS,16S,16aR,17aS,17bS)-
分子式:
C29H37NO5
分子量:
479.607788801193

3H-氧酰基四氢呋喃并[2,3-d]环氧并[f]异吲哚-11,13(4H,14H)-二酮,5,6,7,8,15,15a,16,16a,17a,17b-十氢-8-羟基-4,16,16a-三甲基-15-(苯基甲基)-(1E,4R,8R,9E,12aS,15S,15aS,16S,16aR,17aS,17bS)-(36084-18-1)名称与标识符

名称

英文别名:
3H-Oxacyclotetradecino[2,3-d]oxireno[f]isoindole-11,13(4H,14H)-dione,5,6,7,8,15,15a,16,16a,17a,17b-decahydro-8-hydroxy-4,16,16a-trimethyl-15-(phenylmethyl)-,(1E,4R,8R,9E,12aS,15S,15aS,16S,16aR,17aS,17bS)-;3H-Oxacyclotetradecino[2,3-d]oxireno[f]isoindole-11,13(4H,14H)-dione,5,6,7,8,15,15a,16,16a,17a,17b-decahydro-8-hydroxy-4,16,1;3H-Oxacyclotetradecino[2,3-d]oxireno[f]isoindole-11,13(4H,14H)-dione,5,6,7,8,15,15a,16,16a,17a,17b-decahydro-8-hydroxy-4,16,16a-trimethyl-15-(phenylmethyl)-,(1E,4R,8R,9E,12aS,15S,15aS,16S,16aR,17aS,17;Cytochalasin F;(1S,4E,6R,10R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione;Q27285430;24-Oxa(14)cytochalasa-13,21-diene-1,23-dione, 6,7-epoxy-20-hydroxy-16-methyl-10-phenyl-, (7S,13E,16R,20R,21E)-;DTXSID601317361;SCHEMBL33570;CHEMBL4849943;O75KLH41XO;Cytochalasin F6;36084-18-1;3H-OXACYCLOTETRADECINO(2,3-D)OXIRENO(F)ISOINDOLE-11,13(4H,14H)-DIONE, 5,6,7,8,15,15A,16,16A,17A,17B-DECAHYDRO-8-HYDROXY-4,16,16A-TRIMETHYL-15-(PHENYLMETHYL)-, (1E,4R,8R,9E,12AS,15S,15AS,16S,16AR,17AS,17BS)-;UNII-O75KLH41XO;

标识符

InChIKey:
CXWYFIYZAZBQGQ-QJMMVEIUSA-N
Inchi:
1S/C29H37NO5/c1-18-9-7-13-21(31)15-16-24(32)34-29-22(14-8-10-18)26-28(3,35-26)19(2)25(29)23(30-27(29)33)17-20-11-5-4-6-12-20/h4-6,8,11-12,14-16,18-19,21-23,25-26,31H,7,9-10,13,17H2,1-3H3,(H,30,33)/b14-8+,16-15+/t18-,19+,21-,22+,23+,25+,26+,28-,29-/m1/s1
SMILES:
O1[C@H]2[C@@H]3C=CC[C@H](C)CCC[C@H](C=CC(=O)O[C@@]43C(N[C@@H](CC3C=CC=CC=3)[C@@H]4[C@H](C)[C@@]12C)=O)O |t:3,12|

3H-氧酰基四氢呋喃并[2,3-d]环氧并[f]异吲哚-11,13(4H,14H)-二酮,5,6,7,8,15,15a,16,16a,17a,17b-十氢-8-羟基-4,16,16a-三甲基-15-(苯基甲基)-(1E,4R,8R,9E,12aS,15S,15aS,16S,16aR,17aS,17bS)-(36084-18-1)物化性质

实验特性

  • PSA : 88.16
  • 折射率 : 1.598
  • 沸点 : 709.9°Cat760mmHg
  • 闪点 : 383.1°C
  • 密度 : 1.22

计算特性

  • 精确分子量 : 479.26731
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 2
  • 同位素质量 : 479.267173
  • 重原子数量 : 35
  • 复杂度 : 878
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 9
  • 确定化学键立构中心数量 : 2
  • 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) : 4.6
  • 拓扑分子极性表面积 : 88.2