베르바스코사포닌

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(4S,5R,8R,9R,10S,13S,14R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

HCID 188264CAS 74163-66-9
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=CC57OCC8(CCC(C)(C)C[C@H]85)CC[C@]76C)[C@]4(C)CO)[C@@H]3O[C@@H]3O[C@@H](CO)C(O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey
FFKHYLGULXFXII-PFHVSEJCSA-N
분자식
C54H88O21
평균 분자량
1,073.3 g/mol

개요

Verbascosaponin has been reported in Verbascum phlomoides, Verbascum thapsus, and Scrophularia auriculata with data available.

이름 및 식별자

우선 이름
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(4S,5R,8R,9R,10S,13S,14R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
IUPAC
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(4S,5R,8R,9R,10S,13S,14R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
현지명
베르바스코사포닌
영어명
verbascosaponin
분자식
C54H88O21
분자량
1073.26392

이름 및 동의어

베르바스코사포닌verbascosaponin

데이터베이스 식별자

CAS
74163-66-9
PubChem CID
188264

물성

구조 계산 물성

XLogP
0.3
극성 표면적
326 Ų
수소 결합 공여자 수
12
수소 결합 수용자 수
21
회전 가능 결합 수
11
무거운 원자 수
75

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