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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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(11S)-1-[(2R,3S,4R,5S,6R)-6-[(2S,3R,4S,4aR,6R,8aS)-6-[(2S,3R,4aR,6R,8S,8aR)-6-[(2S,3S,4aR,6R,8S,8aS)-6-[(2S,3R,4aR,6R,8aS)-2-[(1R,3S,5R,7R,10S,12R,14S,16R,19S,21S,22S)-7-[(1E,3E,6S,8E,10E,18E)-6-amino-19-chlorononadeca-1,3,8,10,18-pentaen-12,16-diynyl]-22-hydroxy-2,6,11,15,20-pentaoxapentacyclo[12.9.0.03,12.05,10.016,21]tricosan-19-yl]-3-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3,8-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-8-chloro-3-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3,4,5-trihydroxyoxan-2-yl]-11-chloro-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexadeca-13,15-diyne-2,4,6,7,8,9,10-heptol

HCID 177399435
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기본 정보

CAS
168010-52-4
표준 SMILES
C#CC#CC[C@H](Cl)C(O)C(O)C(O)C(O)C(O)CC(O)C(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C(O)C[C@H]1O[C@@H]([C@H]2O[C@H]3CC[C@H]([C@H]4O[C@H]5[C@@H](Cl)C[C@H]([C@H]6O[C@H]7[C@@H](O)C[C@H]([C@H]8CC[C@@H]9O[C@H]([C@@H]%10CC[C@H]%11O[C@H]%12C[C@H]%13O[C@H]%14CC[C@H](/C=C/C=C/C[C@@H](N)C/C=C/C=C/C#CCCC#C/C=C/Cl)O[C@@H]%14C[C@@H]%13O[C@@H]%12C[C@H](O)[C@@H]%11O%10)[C@H](C)C[C@H]9O8)O[C@@H]7C[C@@H]6O)O[C@@H]5C[C@H]4O)O[C@@H]3[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
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InChIKey
WCHCDYFGLWOFCV-VCKZVTDFSA-N
분자식
C96H136Cl3NO35
평균 분자량
1,970.4 g/mol
단동위원소 질량
1,967.795848

이름 및 식별자

우선 이름
(11S)-1-[(2R,3S,4R,5S,6R)-6-[(2S,3R,4S,4aR,6R,8aS)-6-[(2S,3R,4aR,6R,8S,8aR)-6-[(2S,3S,4aR,6R,8S,8aS)-6-[(2S,3R,4aR,6R,8aS)-2-[(1R,3S,5R,7R,10S,12R,14S,16R,19S,21S,22S)-7-[(1E,3E,6S,8E,10E,18E)-6-amino-19-chlorononadeca-1,3,8,10,18-pentaen-12,16-diynyl]-22-hydroxy-2,6,11,15,20-pentaoxapentacyclo[12.9.0.03,12.05,10.016,21]tricosan-19-yl]-3-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3,8-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-8-chloro-3-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3,4,5-trihydroxyoxan-2-yl]-11-chloro-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexadeca-13,15-diyne-2,4,6,7,8,9,10-heptol
IUPAC
(11S)-1-[(2R,3S,4R,5S,6R)-6-[(2S,3R,4S,4aR,6R,8aS)-6-[(2S,3R,4aR,6R,8S,8aR)-6-[(2S,3S,4aR,6R,8S,8aS)-6-[(2S,3R,4aR,6R,8aS)-2-[(1R,3S,5R,7R,10S,12R,14S,16R,19S,21S,22S)-7-[(1E,3E,6S,8E,10E,18E)-6-amino-19-chlorononadeca-1,3,8,10,18-pentaen-12,16-diynyl]-22-hydroxy-2,6,11,15,20-pentaoxapentacyclo[12.9.0.03,12.05,10.016,21]tricosan-19-yl]-3-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3,8-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-8-chloro-3-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3,4,5-trihydroxyoxan-2-yl]-11-chloro-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexadeca-13,15-diyne-2,4,6,7,8,9,10-heptol

데이터베이스 식별자

CAS
168010-52-4
PubChem CID
177399435
Nikkaji
J2.064.632B

물성

구조 계산 물성

XLogP
-0.6
극성 표면적
558 Ų
수소 결합 공여자 수
20
수소 결합 수용자 수
36
회전 가능 결합 수
29
무거운 원자 수
135
형식 전하
0
복잡도
4,240

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