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疣菌素A,7'-脱氧-2'-脱氧-2',3'-环氧-4',8-二羟基-7'-[(1R)-1-羟乙基],(2'S,3'R,4'S,7'R,8R)-(9CI) | 63783-94-8

疣菌素A,7'-脱氧-2'-脱氧-2',3'-环氧-4',8-二羟基-7'-[(1R)-1-羟乙基],(2'S,3'R,4'S,7'R,8R)-(9CI)结构式图片|63783-94-8结构式图片
疣菌素A,7'-脱氧-2'-脱氧-2',3'-环氧-4',8-二羟基-7'-[(1R)-1-羟乙基],(2'S,3'R,4'S,7'R,8R)-(9CI)
Verrucarin A,7'-deoxo-2'-deoxy-2',3'-epoxy-4',8-dihydroxy-7'-[(1R)-1-hydroxyethyl]-,(2'S,3'R,4'S,7'R,8R)- (9CI)
63783-94-8
C29H38O11
562.60542
6436238
名称和标识符
InChIKey ZGOCMMMDEQOCDU-OIFNLFKASA-N
Inchi InChI=1S/C29H38O11/c1-15-9-21-28(11-17(15)31)13-36-25(34)24-26(3,40-24)19(32)12-35-18(16(2)30)7-5-6-8-23(33)39-20-10-22(38-21)29(14-37-29)27(20,28)4/h5-9,16-22,24,30-32H,10-14H2,1-4H3/b7-5+,8-6-/t16-,17-,18-,19+,20-,21-,22-,24-,26-,27-,28-,29+/m1/s1
SMILES CC1=CC2C3(CC1O)COC(=O)C4C(O4)(C(COC(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)O)C
别名信息
- 中文别名 -
- 英文别名 -
  • Verrucarin A,7'-deoxo-2'-deoxy-2',3'-epoxy-4',8-dihydroxy-7'-[(1R)-1-hydroxyethyl]-,(2'S,3'R,4'S,7'R,8R)- (9CI)
  • baccharinoid B4
  • Verrucarin A, 7'-deoxo-2'-deoxy-2',3'-epoxy-4'8-dihydroxy-7'-(1-hydroxyethyl)-
  • (2'S,3'R,4'S,7'R,8R)-7'-Deoxo-2'-deoxy-2',3'-oxy-4',8-dihydroxy-7'-[(R)-1-hydroxyethyl]verrucarin A
  • BACCHARINB4
  • Baccharinol B 4
  • Verrucarin A, 7'-deoxo-2'-deoxy-2',3'-epoxy-4',8-dihydroxy-7'-(1-hydroxyethyl)-, (2'S,3'R,4'S,7'R(R),8R)-
  • VERRUCARIN A, 7'-DEOXO-2'-DEOXY-2',3'-EPOXY-4',8-DIHYDROXY-7'-((1R)-1-HYDROXYETHYL)-, (2'S,3'R,4'S,7'R,8R)-
  • Baccharin B4
  • Baccharin B6
  • 63783-94-8
  • NSC-269756
  • CHEMBL1079024
  • Baccharinol B4
  • Baccharinol
  • Baccharinoid B 4
  • BRN 5787398
  • NSC 269756
  • EX5DO0C8JK
  • UNII-EX5DO0C8JK
  • Q27277410
  • NSC269756
  • (2S)-dihydroxy-[(1R)-1-hydroxyethyl]-trimethyl-spiro[[?]-2,2'-oxirane]dione
  • Verrucarin A,3'-epoxy-4'8-dihydroxy-7'-(1-hydroxyethyl)-
  • Maytanbutacine
  • BACCHARINOL (B800157K385 AND F351)
  • SCHEMBL8527174
  • MLS002703043
  • Verrucarin A,3'-epoxy-4',8-dihydroxy-7'-[(1R)-1-hydroxyethyl]-, (2'S,3'R,4'S,7'R,8R)-
  • Modified new trichothecene
  • (2'S,3'R,4'S,7'R,8R)-7'-Deoxo-2'-deoxy-2',3'-epoxy-4',8-dihydroxy-7'-[(1R)-1-hydroxyethyl]verrucarin A
物化性质
实验特性
LogP 0.49550
PSA 156.81000
折射率 1.613
沸点 826.2°C at 760 mmHg
闪点 272.1°C
密度 1.41
计算特性
精确分子量 562.24100
氢键供体数量 3
氢键受体数量 11
可旋转化学键数量 1
同位素质量 562.241
重原子数量 40
复杂度 1160
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 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) -0.1
拓扑分子极性表面积 157A^2
专业数据库参考
PubChemId 6436238
化合物详情(旧版)

SMILES

C[C@@H](O)[C@@H]1OC[C@H](O)[C@]2(C)[C@@H](C(=O)OC[C@@]34[C@]5(C)C6(OC6)[C@H](O[C@@H]3C=C(C)[C@H](O)C4)C[C@H]5OC(=O)\C=C/C=C\1)O2

疣菌素A,7'-脱氧-2'-脱氧-2',3'-环氧-4',8-二羟基-7'-[(1R)-1-羟乙基],(2'S,3'R,4'S,7'R,8R)-(9CI)推荐生产厂家
960化工网为您提供疣菌素A,7'-脱氧-2'-脱氧-2',3'-环氧-4',8-二羟基-7'-[(1R)-1-羟乙基],(2'S,3'R,4'S,7'R,8R)-(9CI)专业化合物百科信息,包括中文名,英文名,分子式,分子量,以及该化合物的CasNo.:63783-94-8,和相关理化性质;并提供了优质生产厂家信息包括厂家名称和联系方式等;| WAP 版:63783-94-8
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