(3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
기본 정보
- 표준 SMILES
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1C(=O)OC[C@H]1O- InChIKey
NLYQWYLWLQBMPF-ZNTRMOQQSA-N- 분자식
- C20H32O6
- 평균 분자량
- 368.5 g/mol
- 단동위원소 질량
- 368.21988874
개요
(3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one has been reported in Andrographis paniculata with data available.
이름 및 식별자
- 우선 이름
- (3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
- IUPAC
- (3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 107 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 577
관련 반응
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