기본 정보
- CAS
77394-06-0- 표준 SMILES
CO[C@H]1[C@H](O)[C@@H](CO)OC(O[C@H]2[C@H](O)[C@@H](CO)OC(O[C@H]3[C@H](O)[C@@H](O)C(O[C@H]4C(O[C@H]5CC[C@]6(C)C7=CC(O)[C@]89C(=O)O[C@@](C)(CCCC(C)C)[C@H]8CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@H](OC5O[C@H](CO)[C@@H](O)[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@@H]4O)O[C@@H]3O)[C@@H]2O)[C@@H]1O- InChIKey
QJXYVWRUWRZFBA-SGJAQDMVSA-N- 분자식
- C66H108O33
- 평균 분자량
- 1,429.5 g/mol
- 단동위원소 질량
- 1,428.6772859
이름 및 식별자
- 우선 이름
- Bohadschioside A
- IUPAC
- (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(3R,4S,5S)-5-[(3R,4S,5R,6R)-4-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4R,5S,6S)-5-[(3R,4S,5R,6R)-4-[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
- 현지명
- 비비토사이드D
- 영어명
- bivittoside D
- 분자식
- C67H110O32
- 분자량
- 1427.59
이름 및 동의어
Bohadschioside ALanost-9(11)-en-18-oic acid, 12,20-dihydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-6-deoxy-beta-D-glucopyranosyl-(1-2))-beta-D-xylopyranosyl)oxy)-, gamma-lactone, (3beta,12alpha)-비비토사이드Dbivittoside DLanost-9(11)-en-18-oic acid, 12,20-dihydroxy-3-[(O-3-O-methyl-β-D-glucopyranosyl-(1→3)-O-β-D-glucopyranosyl-(1→4)-O-[O-3-O-methyl-β-D-glucopyranosyl-(1→3)-O-β-D-glucopyranosyl-(1→4)-6-deoxy-β-D-glucopyranosyl-(1→2)]-β-D-xylopyranosyl)oxy]-, γ-lactone, (3β,12α)-
데이터베이스 식별자
- CAS
77394-06-0- PubChem CID
- 56841012
물성
구조 계산 물성
- XLogP
- -2.6
- 극성 표면적
- 499 Ų
- 수소 결합 공여자 수
- 17
- 수소 결합 수용자 수
- 33
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 99
- 형식 전하
- 0
- 복잡도
- 2,740
물리화학적 성질
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.68 · 12.68±0.70(Predicted)
관련 반응
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