기본 정보
- CAS
142735-55-5- 표준 SMILES
CC(C)CCC(O)[C@@H](C)[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC2C3CC=C4CC(O)CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4(C)C3CC[C@@]21C- InChIKey
JPJDIOVDAAVUNF-VQEDGKDMSA-N- 분자식
- C39H66O14
- 평균 분자량
- 758.9 g/mol
- 단동위원소 질량
- 758.44525677
개요
Alloside B has been reported in Allium stipitatum and Allium suworowii with data available.
이름 및 식별자
- 우선 이름
- Alloside B
- IUPAC
- (2S,3R,4S,5R,6R)-2-[[(10R,13S,16R,17R)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
이름 및 동의어
Alloside B142735-55-5beta-D-Galactopyranoside, (1-beta,3-beta,16-beta,22S)-1-(beta-D-glucopyranosyloxy)-3,22-dihydroxycholest-5-en-16-yl(2S,3R,4S,5R,6R)-2-[[(10R,13S,16R,17R)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5R,6R)-2-(((10R,13S,16R,17R)-3-hydroxy-17-((2S)-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-16-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triolRefChem:110842SCHEMBL30742833
데이터베이스 식별자
- CAS
142735-55-5- PubChem CID
- 3072500
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 239 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 53
- 형식 전하
- 0
- 복잡도
- 1,270
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