CAS 18378-89-7|3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-2-{[4-({4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-({4-[(4,5-dihydroxy-6-...

基本信息

化学结构

分子式

C₅₂H₇₆O₂₄

分子量

1085.14544

精确质量

1084.47265331

电荷

InChI

InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3

InChIKey

CFCUWKMKBJTWLW-UHFFFAOYSA-N

Canonic Smiles

COC(C1Cc2cc3cc(OC4OC(C)C(C(C4)OC4CC(O)C(C(O4)C)O)O)c(c(c3c(c2C(=O)C1OC1OC(C)C(C(C1)OC1OC(C)C(C(C1)OC1OC(C)C(C(C1)(C)O)O)O)O)O)O)C)C(=O)C(C(O)C)O

Isomeric Smiles

COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1)C(=O)C(O)C(C)O

计算属性

JChem

Acid pKa

8.491704

质子受体

质子供体

LogD (pH = 5.5)

2.0724516

LogD (pH = 7.4)

2.0391889

Log P

2.072891

摩尔折射率

257.0091

极化性

105.68714

极化表面积

358.2

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC标准名

3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-2-{[4-({4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one

IUPAC传统名

别名

MITHRAMYCIN A

名称和标识

数据登录号

CAS号

18378-89-7

PubChem CID

230076

PubChem SID

162092692

数据登录号