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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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(3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

HCID 178965696
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기본 정보

표준 SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
REKHJGKARKFDEX-LDKPNRBDSA-N
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분자식
C66H104O35
평균 분자량
1,457.5 g/mol
단동위원소 질량
1,456.63581503

개요

REKHJGKARKFDEX-LDKPNRBDSA-N has been reported in Dianthus chinensis and Dianthus versicolor with data available.

이름 및 식별자

우선 이름
(3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
IUPAC
(3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

이름 및 동의어

CHEMBL563616

물성

구조 계산 물성

XLogP
-3.8
극성 표면적
574 Ų
수소 결합 공여자 수
20
수소 결합 수용자 수
35
회전 가능 결합 수
23
무거운 원자 수
101
형식 전하
0
복잡도
2,960

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