[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
기본 정보
- 표준 SMILES
CO[C@@H]1O[C@]2(CC[C@H]1C)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C- InChIKey
LBRIWUZLQKQROA-NABAHISDSA-N- 분자식
- C48H76O20
- 평균 분자량
- 973.1 g/mol
- 단동위원소 질량
- 972.49299483
개요
[(25R,26R)-17alpha-Hydroxy-26-methoxyspirosta-5-ene-3beta-yl]2-O-alpha-L-rhamnopyranosyl-4-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside has been reported in Lilium candidum with data available.
이름 및 식별자
- 우선 이름
- [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1R,2S,4S,5'R,6S,6'R,7S,8S,9S,12S,13R,16S)-8-hydroxy-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
데이터베이스 식별자
- Nikkaji
- J1.010.076C
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 291 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 68
- 형식 전하
- 0
- 복잡도
- 1,840
관련 반응
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