에스큘렌토사이드C
Esculentoside C
기본 정보
- CAS
65931-92-2- 표준 SMILES
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
NMDFCFOQBAHNPV-RFTJXAPBSA-N- 분자식
- C42H66O15
- 평균 분자량
- 811 g/mol
- 단동위원소 질량
- 810.44017139
개요
Phytolaccoside D has been reported in Phytolacca americana with data available.
이름 및 식별자
- 우선 이름
- Esculentoside C
- IUPAC
- (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- 현지명
- 에스큘렌토사이드C
- 영어명
- ESCULENTOSIDE C
- 분자식
- C42H66O15
- 분자량
- 810.96
이름 및 동의어
Esculentoside C65931-92-2(2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidPhytolaccoside Dorb1680305SCHEMBL29664458DTXSID801109702Phytolaccoside D (Esculentoside C)TN6442AKOS040763469FS-9597HY-125121
이름 더 보기
에스큘렌토사이드COlean-12-ene-28,29-dioicacid, 3-[(4-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)-Olean-12-ene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-23-hydroxy-, 29-methyl ester, (3β,4α,20β)-(3beta,4alpha,20beta)-3-[(4-O-beta-D-Glucopyranosyl-beta-D-xylopyranosyl)oxy]-23-hydroxyolean-12-ene-28,29-dioic acid 29-methyl ester
CS-0089380NS00093710(2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4R,5R)-3,4-dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid29-Methyl (3|A,4|A,20|A)-3-[(4-O-|A-D-glucopyranosyl-|A-D-xylopyranosyl)oxy]-23-hydroxyolean-12-ene-28,29-dioate
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 242 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,570
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 밀도
- 1.38 · 1.38
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 색상
- 하얀색
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…