Cyclosporin A（CAS号：59865-13-3）

环孢素 A

基本信息

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CAS号

59865-13-3

分子式

C62H111N11O12

分子量

1202.6 g/mol

EINECS号

611-907-1

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

white

熔点

148-151°C

沸点

838.63°C (rough estimate)

密度

0.9913 (rough estimate)

水溶性

Soluble in dimethyl sulfoxide and ethanol. Insoluble in water.

闪点

87℃

溶解度

ethanol: 30 mg/mL

折射率

1.6500 (estimate)

比旋光度

D20 -244° (c = 0.6 in chloroform); D20 -189° (c = 0.5 in methanol)

SMILES

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CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C

InChI

InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1

InChIKey

PMATZTZNYRCHOR-CGLBZJNRSA-N

LogP

3.2690000000000063

pKa

13.32±0.70(Predicted)

拓扑极性表面积

278.8 Å²

氢键供体/受体

5 / 23

复杂度

2330

安全信息

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GHS危险象形图

H302

H350

H360

危险说明

H302 吞咽有害
急性毒性-经口

H350 可能致癌
致癌性

H360 可能对生育能力或胎儿造成伤害
生殖毒性

储存条件

2-8℃

稳定性

Stable for 3 years as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 3 months.

毒性

LD50 in mice, rats, rabbits (mg/kg): 107, 25, >10 i.v.; 2329, 1480, >1000 orally (Ryffel)

同义词与引用数据

英文

CEQUA
BPBio1_000496
BDBM50022815
CSA
Ciclosporin, European Pharmacopoeia (EP) Reference Standard
CICLOSPORIN [WHO-IP]
CHEBI:4031
Neoplanta
ST-603
CYCLOSPORIN A [MI]
30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Sang-2000
CICLOSPORINUM [WHO-IP LATIN]
Gengraf
KS-1257
Tox21_301849
Neoral
PMATZTZNYRCHOR-CGLBZJNRSA-N
BRD-K13533483-001-03-0
Abrammune
Equoral
Seciera
Ciclosporin DT
NCGC00093704-12
NSC290193
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
S-Neoral
Ciclosporin;
NSC 290193
Sandimmune