(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(3R,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]oxan-3-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
기본 정보
- 표준 SMILES
CC1(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H]5CC[C@H]([C@@](C)(O)CO)OC5)CC[C@@]2(C)[C@@H]4CC[C@@H]13- InChIKey
TUWHNUMDECWFGS-WEWUYMOHSA-N- 분자식
- C42H70O14
- 평균 분자량
- 799 g/mol
- 단동위원소 질량
- 798.47655692
개요
TUWHNUMDECWFGS-WEWUYMOHSA-N has been reported in Passiflora quadrangularis with data available.
이름 및 식별자
- 우선 이름
- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(3R,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]oxan-3-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(3R,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]oxan-3-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 228 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,440
관련 반응
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