CAS 158511-57-0 Medicago-saponin P(1) (HCID 190920)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 158511-57-0
표준 SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: YUGFMRZWIRCERU-UHFFFAOYSA-N
분자식: C53H86O23
평균 분자량: 1,091.2 g/mol
단동위원소 질량: 1,090.55598899

개요

isolated from the aerial parts of Medicago polymorpha; structure in first source

이름 및 식별자

우선 이름: Medicago-saponin P(1)
IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
현지명: 메디카고사포닌P(1)
영어명: medicago-saponin P(1)
분자식: C53H86O23
분자량: 1091.24

이름 및 동의어

Medicago-saponin P(1)Medicago-saponin P1158511-57-03-O-Rhamnopyranosyl-1-2-arabinopyranosylcaulophyllogenin 28-O-glucopyranosyl-1-6-glucopyranosideRefChem:156227메디카고사포닌P(1)Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-16,23-dihydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α,16α)- (9CI)[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

데이터베이스 식별자

CAS: 158511-57-0
PubChem CID: 190920

물성

구조 계산 물성

XLogP: -0.9
극성 표면적: 374 Å²
수소 결합 공여자 수: 14
수소 결합 수용자 수: 23
회전 가능 결합 수: 12
무거운 원자 수: 76
형식 전하: 0
복잡도: 2,100

물리화학적 성질

밀도: 1.49 · 1.490±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa): 12.502 · 12.502±0.70(predicted)

화합물 노트

불러오는 중…