[(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
기본 정보
- 표준 SMILES
CO[C@H]1[C@H](O[C@H]2[C@H](OCC[C@@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)[C@H](O)[C@@H]5[C@@H](OS(=O)(=O)O)C[C@]34O)C(C)C)OC[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O- InChIKey
PKGPPUFPTMQBKM-KSCZREHXSA-N- 분자식
- C40H70O17S
- 평균 분자량
- 855 g/mol
- 단동위원소 질량
- 854.43337178
개요
Acodontasteroside B has been reported in Acodontaster conspicuus with data available.
이름 및 식별자
- 우선 이름
- [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
- IUPAC
- [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
데이터베이스 식별자
- Nikkaji
- J895.123C
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 280 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,480
관련 반응
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