Carbomethoxyethylthioethyl 4-O-(4-O-[6-O-{A-D-glucopyranosyl}-A-D-glucopyranosyl]-A-D-glucopyranosyl)-B-D-glucopyranoside

HCID 54077541
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기본 정보

표준 SMILES
COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey
MKTPIJALRAGUNO-RVVKZAMSSA-N
분자식
C30H52O23S
평균 분자량
812.8 g/mol
단동위원소 질량
812.26200908

이름 및 식별자

우선 이름
Carbomethoxyethylthioethyl 4-O-(4-O-[6-O-{A-D-glucopyranosyl}-A-D-glucopyranosyl]-A-D-glucopyranosyl)-B-D-glucopyranoside
IUPAC
methyl 3-[2-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanoate

이름 및 동의어

90214-99-6CARBOMETHOXYETHYLTHIOETHYL 4-O-(4-O-[6-O-{A-D-GLUCOPYRANOSYL}-A-D-GLUCOPYRANOSYL]-A-D-GLUCOPYRANOSYL)-B-D-GLUCOPYRANOSIDEmethyl 3-[2-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanoateSCHEMBL7717455MKTPIJALRAGUNO-RVVKZAMSSA-N2-(2-Methoxycarbonylethylthio)ethyl 4-O-{4-O-[6-O-(alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]-alpha-D-glucopyranosyl}-beta-D-glucopyranoside

데이터베이스 식별자

PubChem CID
54077541

물성

구조 계산 물성

XLogP
-8
극성 표면적
388 Ų
수소 결합 공여자 수
13
수소 결합 수용자 수
24
회전 가능 결합 수
18
무거운 원자 수
54

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