Silenoside C
기본 정보
- CAS
229484-45-1- 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)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[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]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O- InChIKey
CXYICQJQCAFDTE-FUHFYKSKSA-N- 분자식
- C70H110O37
- 평균 분자량
- 1,543.6 g/mol
- 단동위원소 질량
- 1,542.6725944
개요
RN given for (1beta,2beta,3beta,5beta,22R)-isomer; isolated from Silene vulgaris; structure in first source
이름 및 식별자
- 우선 이름
- Silenoside C
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-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-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
이름 및 동의어
RefChem:9317373-O-alpha-L-arabinopyranosyl(1->3)-(B-D-galactopyranosyl(1->2))-B-D-glucuronopyranosyl-3B-16alpha-dihydroxy-23-oxo-olean-12-en-28-oic acid 28-O-beta-D-xylopyranosyl(1->4)-(beta-D-glucopyranosyl(1->2))-alpha-L-rhamnopyranosyl(1->2)-beta-D-fucopyranoside83207-65-2Silenoside CDTXSID301383393229484-45-1I(2)-D-Glucopyranosiduronic acid, (3I(2),4I+/-,16I+/-)-28-[(O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-xylopyranosyl-(1a4)]-O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-6-deoxy-I(2)-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-I+/--L-arabinopyranosyl-(1a3)-O-[I(2)-D-galactopyranosyl-(1a2)]-
데이터베이스 식별자
- CAS
229484-45-1- PubChem CID
- 10772850
- DTXSID
DTXSID301383393- Nikkaji
- J1.104.082I
물성
구조 계산 물성
- XLogP
- -4.5
- 극성 표면적
- 585 Ų
- 수소 결합 공여자 수
- 20
- 수소 결합 수용자 수
- 37
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 107
- 형식 전하
- 0
- 복잡도
- 3,140
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