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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

HCID 178967285
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기본 정보개요이름 및 식별자물성관련 반응화합물 노트
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기본 정보

표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey
RWYZMHFNPNEQNK-LGQLEKMFSA-N
분자식
C59H94O28
평균 분자량
1,251.4 g/mol
단동위원소 질량
1,250.59316237

개요

RWYZMHFNPNEQNK-LGQLEKMFSA-N has been reported in Akebia quinata with data available.

이름 및 식별자

우선 이름
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

물성

구조 계산 물성

XLogP
-2.2
극성 표면적
450 Ų
수소 결합 공여자 수
16
수소 결합 수용자 수
28
회전 가능 결합 수
15
무거운 원자 수
87
형식 전하
0
복잡도
2,470

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