Methyl (11beta,12alpha,15beta)-15-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate（CAS号：41451-75-6）

鸦胆停

基本信息

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CAS号

41451-75-6

分子式

C28H36O11

分子量

548.59 g/mol

化学分类

基础化工原料有机化学品羧酸类

基础化工原料有机化学品酮类

基础化工原料有机化学品酯类

基础化工原料有机化学品醚类

基础化工原料有机化学品杂环化合物

医药化工医药中间体杂环中间体

精细化工产品表面活性剂阴离子表面活性剂

聚合物和塑料热塑性塑料聚烯烃

实验室化学品科研化学品生化试剂

基本物理性质

物理状态

Powder

熔点

225-226 ºC

沸点

540.78°C (rough estimate)

折射率

1.5970 (estimate)

比旋光度

D25 -43° (c = 0.31 in pyridine)

SMILES

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CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O

InChI

InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28+/m0/s1

InChIKey

IRQXZTBHNKVIRL-XCDCPSHVSA-N

LogP

1.1531000000000011

拓扑极性表面积

165.89000000000001 Å²

氢键供体/受体

3 / 11

复杂度

1200

安全信息

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储存条件

2-8℃

毒性

LD50 in male, female mice (mg/kg): 1.95, 2.58 i.v. (Castles)

同义词与引用数据

英文

Bruceantin(NSC165563)
SCHEMBL16742407
HY-N0840
Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-
UNII-S3NW88DI4T
2H-3,1-bc]pyran, picras-3-en-21-oic acid deriv.
Q27105979
BRUCEANTIN [MI]
Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]-
MFCD00866510
PICRAS-3-EN-21-OIC ACID, 15-(((2E)-3,4-DIMETHYL-1-OXO-2-PENTEN-1-YL)OXY)-13,20-EPOXY-3,11,12-TRIHYDROXY-2,16-DIOXO-, METHYL ESTER, (11.BETA.,12.ALPHA.,15.BETA.)-
41451-75-6
BRUCEANTIN
Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-
Bruceantine
A873054
NSC 165563
MLS002703020
CHEBI:3188
CHEMBL509895
C08749
2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv
Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.(E))-
NSC-165563
Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))- (9CI)
NCI-165563
MS-30048
NSC165563
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
IRQXZTBHNKVIRL-GOTQHHPNSA-N
S3NW88DI4T