1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamide（CAS号：37025-55-1）

卡贝缩宫素

基本信息

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CAS号

37025-55-1

分子式

C45H69N11O12S

分子量

988.18 g/mol

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醚类

基础化工原料有机化学品胺类

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

精细化工产品染料和颜料有机染料

精细化工产品表面活性剂阴离子表面活性剂

实验室化学品科研化学品生化试剂

基本物理性质

比旋光度

D -69.0° (c = 0.25 in 1M acetic acid)

SMILES

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CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

InChIKey

NSTRIRCPWQHTIA-DTRKZRJBSA-N

LogP

-2.500900000000006

拓扑极性表面积

362.50999999999993 Å²

氢键供体/受体

13 / 23

复杂度

1850

同义词与引用数据

英文

37025-55-1
CARBETOCIN [INN]
UNII-88TWF8015Y
BDBM50044677
DB01282
88TWF8015Y
Carbetocin [USAN:INN:BAN]
LV-101
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
Carbetocino
deamino-2-O-methyltyrosine-1-carbaoxytocin
Carbetocino [INN-Spanish]
NS00056256
1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin
1-[6-(2-amino-2-oxo-ethyl)-9-(3-amino-3-oxo-propyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-12-sec-butyl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide; 2,2,2-t;Carbetocin
ethyl?2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
O-METHYL-N-(4-SULFANYLBUTANOYL)-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-GLYCINAMIDE CYCLIC (1->5)-THIOETHER
GLYCINAMIDE, N-(4-MERCAPTO-1-OXOBUTYL)-O-METHYL-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-L-CYSTEINYL-L-PROLYL-L-LEUCYL-, CYCLIC (1->5)-THIOETHER
CARBETOCIN [MI]
CARBETOCIN [WHO-DD]
MFCD01076600
SCHEMBL39224
HS-2007
1-Buttersaeure-2-(3-(4-methoxyphenyl)-L-alanin)oxytocin
CHEBI:59204
1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin
Carbetocinum
CARBETOCIN [MART.]
Q5037853
Pabal
NCGC00485451-02