(2R)-2-[(1R)-1-[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-3-[(2R,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-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
기본 정보
- CAS
227179-09-1- 표준 SMILES
CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[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)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1- InChIKey
OJRQAQMTUKIJMK-ZQZNKOBESA-N- 분자식
- C34H50O11
- 평균 분자량
- 634.8 g/mol
- 단동위원소 질량
- 634.33531241
개요
(22R)-1-Oxo-3beta-(beta-D-glucopyranosyloxy)-20,22,27-trihydroxyergosta-5,24-diene-26-oic acid delta-lactone has been reported in Physalis peruviana with data available.
이름 및 식별자
- 우선 이름
- (2R)-2-[(1R)-1-[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-3-[(2R,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-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
- IUPAC
- (2R)-2-[(1R)-1-[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-3-[(2R,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-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
이름 및 동의어
DTXSID301110932227179-09-1Ergosta-5,24-dien-26-oic acid, 3-(I(2)-D-glucopyranosyloxy)-20,22,27-trihydroxy-1-oxo-, I -lactone, (3I(2),22R)-
데이터베이스 식별자
- CAS
227179-09-1- PubChem CID
- 11802184
- DTXSID
DTXSID301110932- Nikkaji
- J1.087.054B
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 183 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,260
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