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N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(11E)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-propan-2-yl-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carboxamide

HCID 178587270
노트반응
기본 정보이름 및 식별자물성관련 반응화합물 노트
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기본 정보

CAS
70591-37-6
표준 SMILES
C=C(NC(=O)c1csc(C2CCC34NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)C)NC5C=Cc6c(C(C)O)cc(nc6C5O)C(=O)OC(C)C(NC(=S)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc3n5)c3nc(cs3)C4N2)n1)C(N)=O
InChIKey
VMKSXBAZNFWPIJ-JAVXJAORSA-N
분자식
C68H82N18O16S6
평균 분자량
1,599.9 g/mol
단동위원소 질량
1,598.4480456

이름 및 식별자

우선 이름
N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(11E)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-propan-2-yl-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carboxamide
IUPAC
N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(11E)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-propan-2-yl-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carboxamide
영어명
(5S)-26'-Deoxo-1',2',5,28-tetrahydro-26'-thioxo-21-de(1-carbamoylethenyl)siomycin A
분자식
C68H82N18O16S6
분자량
1599.87968

이름 및 동의어

Thiopeptin A4a(5S)-26'-Deoxo-1',2',5,28-tetrahydro-26'-thioxo-21-de(1-carbamoylethenyl)siomycin A

데이터베이스 식별자

CAS
70591-37-6
PubChem CID
101870599

물성

구조 계산 물성

XLogP
0.6
극성 표면적
687 Ų
수소 결합 공여자 수
17
수소 결합 수용자 수
30
회전 가능 결합 수
9
무거운 원자 수
108
형식 전하
0
복잡도
3,610

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