Celosin J
기본 정보
- CAS
1623405-29-7- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O- InChIKey
XBTOCVCSOCBSJV-ZDHYYXAYSA-N- 분자식
- C58H90O28
- 평균 분자량
- 1,235.3 g/mol
개요
Celosin J has been reported in Celosia argentea with data available.
이름 및 식별자
- 우선 이름
- Celosin J
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- 영어명
- Celosin J
- 분자식
- C58H90O28
- 분자량
- 1235.32
이름 및 동의어
Celosin JRefChem:9182093-O-beta-D-glucuronopyranosyl-medicagenic acid 28-O-alpha-L-arabinopyranosyl-(1-3)-(beta-D-xylcopyranosyl-(1-4))-alpha-L-rhamnopyranosyl-(1-2)-beta-D-fucopyranosyl ester(2S,3S,4S,5R,6R)-6-(((2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-((2S,3R,4S,5R,6R)-4,5-dihydroxy-3-((2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-4-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-methyloxan-2-yl)oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid1623405-29-7orb1684711HY-N8166TN1479AKOS040760318CS-0140236E807003-O-beta-D-glucuronopyranosyl-medicagenic acid 28-O-alpha-L-arabinopyranosyl-(1->3)-[beta-D-xylcopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranosyl ester
이름 더 보기
Olean-12-ene-23,28-dioic acid, 3-(β-D-glucopyranuronosyloxy)-2-hydroxy-, 28-(O-β-L-arabinopyranosyl-1→3-[O-β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl) ester, (2β,3β,4α)-
물성
구조 계산 물성
- XLogP
- -1.6
- 극성 표면적
- 447 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 28
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 86
- 형식 전하
- 0
- 복잡도
- 2,520
물리화학적 성질
- 밀도
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.82 · 2.82±0.70(Predicted)
관련 반응
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