[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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
기본 정보
- CAS
155510-74-0- 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](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O- InChIKey
CBKQGELSNULPLY-LZMPJAEESA-N- 분자식
- C48H76O21
- 평균 분자량
- 989.1 g/mol
- 단동위원소 질량
- 988.48790943
이름 및 식별자
- 우선 이름
- [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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
CHEMBL506447DTXSID301100274155510-74-0Ergosta-5,24-dien-26-oic acid, 3-(I(2)-D-glucopyranosyloxy)-1,22-dihydroxy-, 6-O-acetyl-2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl ester, (1I+/-,3I(2),22R,24E)-
데이터베이스 식별자
- CAS
155510-74-0- PubChem CID
- 10463669
- DTXSID
DTXSID301100274- ChEMBL
CHEMBL506447
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 342 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 69
- 형식 전하
- 0
- 복잡도
- 1,860
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