(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
기본 정보
- 표준 SMILES
C[C@@H]1CC[C@@]2(OC1)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](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C- InChIKey
MFGOMSMYNGHLMP-SNKCHRKVSA-N- 분자식
- C56H88O28
- 평균 분자량
- 1,209.3 g/mol
- 단동위원소 질량
- 1,208.54621218
개요
(25R)-3beta-[[4-O-[2-O-(3-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl]-beta-D-galactopyranosyl]oxy]-spirosta-5-ene-12-one has been reported in Agave amica with data available.
이름 및 식별자
- 우선 이름
- (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
- IUPAC
- (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
이름 및 동의어
CHEMBL503578
데이터베이스 식별자
- ChEMBL
CHEMBL503578- Nikkaji
- J1.828.162G
물성
구조 계산 물성
- XLogP
- -4.4
- 극성 표면적
- 431 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 28
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 84
- 형식 전하
- 0
- 복잡도
- 2,310
관련 반응
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