(2S)-2-[(1S)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-6-[[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-4,5-dihydroxy-17-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl]sulfanyl]-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
기본 정보
- 표준 SMILES
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](S[C@H]5C[C@H]6[C@@H]7CC[C@H]([C@H](C)[C@@H]8CC(C)=C(CO)C(=O)O8)[C@@]7(C)CC[C@@H]6[C@@]6(C)C(=O)C=C[C@H](O)[C@@]56O)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1- InChIKey
OCURLCGFNKYNMO-GZBQOVFZSA-N- 분자식
- C56H78O12S
- 평균 분자량
- 975.3 g/mol
- 단동위원소 질량
- 974.52139894
개요
OCURLCGFNKYNMO-GZBQOVFZSA-N has been reported in Withania somnifera with data available.
이름 및 식별자
- 우선 이름
- (2S)-2-[(1S)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-6-[[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-4,5-dihydroxy-17-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl]sulfanyl]-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
- IUPAC
- (2S)-2-[(1S)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-6-[[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-4,5-dihydroxy-17-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl]sulfanyl]-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
데이터베이스 식별자
- Nikkaji
- J2.419.749B
물성
구조 계산 물성
- XLogP
- 7.5
- 극성 표면적
- 233 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 69
- 형식 전하
- 0
- 복잡도
- 2,150
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