CAS 157606-35-4|ANTHRYLMETHYL OKADAATE|anthracen-9-ylmethyl 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxo...

基本信息

化学结构

分子式

C₅₉H₇₈O₁₃

分子量

995.24282

精确质量

994.54424256

电荷

InChI

InChI=1S/C59H78O13/c1-35-29-49(70-59(32-35)50(61)20-19-43(69-59)33-56(6,64)55(63)65-34-46-44-15-9-7-13-40(44)31-41-14-8-10-16-45(41)46)36(2)17-18-42-22-26-58(68-42)27-23-48-54(72-58)51(62)39(5)53(67-48)47(60)30-38(4)52-37(3)21-25-57(71-52)24-11-12-28-66-57/h7-10,13-18,31-32,36-38,42-43,47-54,60-62,64H,5,11-12,19-30,33-34H2,1-4,6H3

InChIKey

CYUMRMFBSVYOTM-UHFFFAOYSA-N

Canonic Smiles

CC1=CC2(OC(C1)C(/C=C/C1CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1OC3(CCCCO3)CCC1C)C)O)C)OC(CCC2O)CC(C(=O)OCc1c2ccccc2cc2c1cccc2)(O)C

Isomeric Smiles

CC1CCC2(CCCCO2)OC1C(C)CC(O)C1OC2CCC3(CCC(O3)/C=C/C(C)C3CC(=CC4(OC(CCC4O)CC(C)(O)C(=O)OCc4c5ccccc5cc5c4cccc5)O3)C)OC2C(O)C1=C

计算属性

JChem

Acid pKa

12.374292

质子受体

质子供体

LogD (pH = 5.5)

8.984067

LogD (pH = 7.4)

8.984062

Log P

8.984067

摩尔折射率

273.0627

极化性

110.46366

极化表面积

171.83

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

别名

ANTHRYLMETHYL OKADAATEOkadaic acid, anthryl methyl ester

IUPAC传统名

anthracen-9-ylmethyl 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoate

IUPAC标准名

anthracen-9-ylmethyl 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoate

名称和标识

数据登录号

CAS号

157606-35-4

PubChem CID

6116250

PubChem SID

162092087

数据登录号

化合物性质

安全信息

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