CAS 59865-13-3|CYCLOSPORIN A|30-ethyl-33-(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-u...

基本信息

化学结构

分子式

C₆₂H₁₁₁N₁₁O₁₂

分子量

1202.61124

精确质量

1201.84136805

电荷

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)

InChIKey

PMATZTZNYRCHOR-UHFFFAOYSA-N

Canonic Smiles

C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C

Isomeric Smiles

CCC1NC(=O)C(C(O)C(C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

计算属性

JChem

Acid pKa

11.825702

质子受体

质子供体

LogD (pH = 5.5)

3.6381571

LogD (pH = 7.4)

3.6381428

Log P

3.6381574

摩尔折射率

327.1417

极化性

127.97144

极化表面积

278.8

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

CYCLOSPORIN ACYCLOSPORIN A, USP

IUPAC标准名

30-ethyl-33-(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

IUPAC传统名

30-ethyl-33-(1-hydroxy-2-methylhex-4-en-1-yl)-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

名称和标识

数据登录号

CAS号

59865-13-3

PubChem SID

162087207

PubChem CID

5280754

数据登录号

化合物性质

产品相关信息

纯度