CAS 128730-82-5 (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid (HCID 475722)

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기본 정보

CAS: 128730-82-5
표준 SMILES: C[C@@H]1O[C@@H](OC2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey: AMXYFWUYMQOLRN-BHGPNLNISA-N
분자식: C47H76O17
평균 분자량: 913.1 g/mol
단동위원소 질량: 912.50825095

개요

kalopanaxsaponin H (unspec.) has been reported in Acer pictum and Kalopanax septemlobus with data available.

이름 및 식별자

우선 이름: (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid
IUPAC: (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid
현지명: 칼로파낙스사포닌H
영어명: kalopanax saponin H
분자식: C47H76O17
분자량: 913.1

이름 및 동의어

(4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acidOlean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)-Kalopanaxsaponin-HDA-54594Olean-12-en-28-oic acid, 3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.3)-O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.2)-.alpha.-L-arabinopyranosyl)oxy]-23-hydroxy-, (3.beta.,4.alpha.)-칼로파낙스사포닌HMacranthoside Akalopax saponin Hkalopanax saponin HMacranthoside A, 10 mM in DMSOOlean-12-en-28-oicacid, 3-[(O-b-D-glucopyranosyl-(13)-O-6-deoxy-a-L-mannopyranosyl-(12)-a-L-arabinopyranosyl)oxy]-23-hydroxy-, (3b,4a)-

물성

구조 계산 물성

XLogP: 2
극성 표면적: 275 Å²
수소 결합 공여자 수: 10
수소 결합 수용자 수: 17
회전 가능 결합 수: 9
무거운 원자 수: 64
형식 전하: 0
복잡도: 1,750

물리화학적 성질

녹는점: 240 · 240-245℃
끓는 점: 1006.9 · 1006.9±65.0 °C(Predicted)
밀도: 1.4 · 1.40±0.1 g/cm3 (20 ºC 760 Torr)
용해도: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태: 가루
산도 계수 (pKa): 4.63 · 4.63±0.70(Predicted)

화학 및 산업

공급사77 곳

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