CAS 26645-35-2|2-[29-(2,3-dihydroxy-2-methylpropyl)-19-hydroxy-24-methyl-16,22,25,27,30,33,36-heptaoxo-32-(propan-2-yl)-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.0^{3,11}.0^{4,9}.0^...

基本信息

化学结构

分子式

C₃₇H₅₀N₈O₁₃S

分子量

846.9037

精确质量

846.3218047

电荷

InChI

InChI=1S/C37H50N8O13S/c1-15(2)25-33(54)44-26(28(49)35(55)56)27(48)23-13-59-34-19(18-7-5-6-8-20(18)41-34)10-21(30(51)40-22(31(52)43-25)11-37(4,58)14-46)39-29(50)16(3)38-32(53)24-9-17(47)12-45(24)36(57)42-23/h5-8,15-17,21-26,28,41,46-47,49,58H,9-14H2,1-4H3,(H,38,53)(H,39,50)(H,40,51)(H,42,57)(H,43,52)(H,44,54)(H,55,56)

InChIKey

BYPSVXOZIRQBFU-UHFFFAOYSA-N

Canonic Smiles

OCC(CC1NC(=O)C2NC(=O)C(C)NC(=O)C3CC(CN3C(=O)NC(C(=O)C(NC(=O)C(NC1=O)C(C)C)C(C(=O)O)O)CSc1c(C2)c2ccccc2[nH]1)O)(O)C

Isomeric Smiles

CC(C)C1NC(=O)C(CC(C)(O)CO)NC(=O)C2Cc3c([nH]c4c3cccc4)SCC(NC(=O)N3CC(O)CC3C(=O)NC(C)C(=O)N2)C(=O)C(NC1=O)C(O)C(=O)O

计算属性

JChem

Acid pKa

3.5126126

质子受体

质子供体

LogD (pH = 5.5)

-5.9288006

LogD (pH = 7.4)

-7.3213983

Log P

-3.9492478

摩尔折射率

205.0767

极化性

81.595406

极化表面积

328.92

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

IUPAC标准名

2-[29-(2,3-dihydroxy-2-methylpropyl)-19-hydroxy-24-methyl-16,22,25,27,30,33,36-heptaoxo-32-(propan-2-yl)-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.0^{3,11}.0^{4,9}.0^{17,21}]hexatriaconta-3(11),4,6,8-tetraen-35-yl]-2-hydroxyacetic acid

IUPAC传统名

[29-(2,3-dihydroxy-2-methylpropyl)-19-hydroxy-32-isopropyl-24-methyl-16,22,25,27,30,33,36-heptaoxo-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.0^{3,11}.0^{4,9}.0^{17,21}]hexatriaconta-3(11),4,6,8-tetraen-35-yl](hydroxy)acetic acid

别名

PHALLACIDINCyclo[Ala-2-Mercapto-Trp-4,5-Dihydroxy-Leu-Val-erythro-3-Hydroxy-D-Asp-Cys-cis-4-Hydroxy-Pro]

名称和标识

数据登录号

CAS号

26645-35-2

PubChem CID

44134886

PubChem SID

162091565

数据登录号

化合物性质