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[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5R,6S)-5-hydroxy-6-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate

HCID 10418828
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기본 정보이름 및 식별자물성관련 반응화합물 노트
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기본 정보

CAS
155520-08-4
표준 SMILES
CC(=O)OC[C@H]1O[C@@H](OC(=O)/C(C)=C(\C)C[C@@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey
HVFSJXUIRWUHRG-BMOCRWRXSA-N
분자식
C56H88O27
평균 분자량
1,193.3 g/mol
단동위원소 질량
1,192.55129753

이름 및 식별자

우선 이름
[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5R,6S)-5-hydroxy-6-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate
IUPAC
[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5R,6S)-5-hydroxy-6-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate

이름 및 동의어

CHEMBL501830DTXSID001098529155520-08-4Ergosta-5,24-dien-26-oic acid, 3-(I(2)-D-glucopyranosyloxy)-1,22-dihydroxy-, O-I(2)-D-glucopyranosyl-(1a4)-O-6-O-acetyl-I(2)-D-glucopyranosyl-(1a2)-6-O-acetyl-I(2)-D-glucopyranosyl ester, (1I+/-,3I(2),22R,24E)-

데이터베이스 식별자

CAS
155520-08-4
PubChem CID
10418828
DTXSID
DTXSID001098529
ChEMBL
CHEMBL501830

물성

구조 계산 물성

XLogP
-1.3
극성 표면적
427 Ų
수소 결합 공여자 수
14
수소 결합 수용자 수
27
회전 가능 결합 수
21
무거운 원자 수
83
형식 전하
0
복잡도
2,310

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