기본 정보
- CAS
156590-35-1- 표준 SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[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]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
GUSVHVVOABZHAH-ZREXOAHZSA-N- 분자식
- C39H64O13
- 평균 분자량
- 740.9 g/mol
- 단동위원소 질량
- 740.43469209
개요
beta-D-Glucopyranoside, (3beta,5beta,25R)-spirostan-3-yl 4-O-beta-D-glucopyranosyl- has been reported in Agave utahensis with data available.
이름 및 식별자
- 우선 이름
- beta-D-Glucopyranoside, (3beta,5beta,25R)-spirostan-3-yl 4-O-beta-D-glucopyranosyl-
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
이름 및 동의어
156590-35-1(2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-((1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolRefChem:119296beta-D-Glucopyranoside, (3beta,5beta,25R)-spirostan-3-yl 4-O-beta-D-glucopyranosyl-CHEMBL1078617DTXSID601152474(25R)-5beta-Spirostan-3beta-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranosideI(2)-D-Glucopyranoside, (3I(2),5I(2),25R)-spirostan-3-yl 4-O-I(2)-D-glucopyranosyl-
데이터베이스 식별자
- CAS
156590-35-1- PubChem CID
- 46883013
- DTXSID
DTXSID601152474- ChEMBL
CHEMBL1078617
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 197 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,270
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