Esperamicin O1
기본 정보
- 표준 SMILES
C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC1CC(OC2C(=O)C(NC(=O)OC)=C3/C(=C\CSSSC)[C@]2(O)C#C/C=C\C#C[C@@H]3OC2OC(C)C(NOC3CC(O)C([S+](C)[O-])C(C)O3)C(O)C2OC2CC(OC)C(NC(C)C)CO2)OC(C)C1O- InChIKey
BLYXCXYNIFQBKC-LTLURGKCSA-N- 분자식
- C59H80N4O23S4
- 평균 분자량
- 1,341.5 g/mol
- 단동위원소 질량
- 1,340.40961882
개요
Esperamicin O1 is an amidobenzoic acid.
이름 및 식별자
- 우선 이름
- Esperamicin O1
- IUPAC
- [3-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfinyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
이름 및 동의어
Esperamicin O1RefChem:137884(3-hydroxy-6-(((2S,5Z,9R,13E)-9-hydroxy-2-(4-hydroxy-5-((4-hydroxy-6-methyl-5-methylsulfinyloxan-2-yl)oxyamino)-3-(4-methoxy-5-(propan-2-ylamino)oxan-2-yl)oxy-6-methyloxan-2-yl)oxy-12-(methoxycarbonylamino)-13-(2-(methyltrisulfanyl)ethylidene)-11-oxo-10-bicyclo(7.3.1)trideca-1(12),5-dien-3,7-diynyl)oxy)-2-methyloxan-4-yl) 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate[3-hydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfinyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoateN-(2-(((3-hydroxy-6-(((2S,5Z,9R,13E)-9-hydroxy-12-((hydroxy(methoxy)methylidene)amino)-2-((4-hydroxy-5-(((4-hydroxy-5-methanesulfinyl-6-methyloxan-2-yl)oxy)amino)-3-((4-methoxy-5-((propan-2-yl)amino)oxan-2-yl)oxy)-6-methyloxan-2-yl)oxy)-13-(2-((methylsulfanyl)disulfanyl)ethylidene)-11-oxobicyclo(7.3.1)trideca-1(12),5-dien-3,7-diyn-10-yl)oxy)-2-methyloxan-4-yl)oxy)carbonyl)-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidateN-(2-(((3-hydroxy-6-(((2S,5Z,9R,13E)-9-hydroxy-12-((hydroxy(methoxy)methylidene)amino)-2-((4-hydroxy-5-(((4-hydroxy-5-methanesulphinyl-6-methyloxan-2-yl)oxy)amino)-3-((4-methoxy-5-((propan-2-yl)amino)oxan-2-yl)oxy)-6-methyloxan-2-yl)oxy)-13-(2-((methylsulphanyl)disulphanyl)ethylidene)-11-oxobicyclo(7.3.1)trideca-1(12),5-dien-3,7-diyn-10-yl)oxy)-2-methyloxan-4-yl)oxy)carbonyl)-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidateN-(2-(((3-hydroxy-6-(((2S,5Z,9R,13E)-9-hydroxy-12-((hydroxy(methoxy)methylidene)amino)-2-((4-hydroxy-5-(((4-hydroxy-5-methanesulphinyl-6-methyloxan-2-yl)oxy)amino)-3-((4-methoxy-5-((propan-2-yl)amino)oxan-2-yl)oxy)-6-methyloxan-2-yl)oxy)-13-(2-((methylsulphanyl)disulphanyl)ethylidene)-11-oxobicyclo(7.3.1)trideca-1(12),5-dien-3,7-diyn-10-yl)oxy)-2-methyloxan-4-yl)oxy)carbonyl)-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidic acidN-(2-{[(3-hydroxy-6-{[(2S,5Z,9R,13E)-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-2-[(4-hydroxy-5-{[(4-hydroxy-5-methanesulfinyl-6-methyloxan-2-yl)oxy]amino}-3-({4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl}oxy)-6-methyloxan-2-yl)oxy]-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidateN-(2-{[(3-hydroxy-6-{[(2S,5Z,9R,13E)-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-2-[(4-hydroxy-5-{[(4-hydroxy-5-methanesulphinyl-6-methyloxan-2-yl)oxy]amino}-3-({4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl}oxy)-6-methyloxan-2-yl)oxy]-13-{2-[(methylsulphanyl)disulphanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidateN-(2-{[(3-hydroxy-6-{[(2S,5Z,9R,13E)-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-2-[(4-hydroxy-5-{[(4-hydroxy-5-methanesulphinyl-6-methyloxan-2-yl)oxy]amino}-3-({4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl}oxy)-6-methyloxan-2-yl)oxy]-13-{2-[(methylsulphanyl)disulphanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-2-methyloxan-4-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidic acidCHEBI:225397
데이터베이스 식별자
- ChEBI
CHEBI:225397
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 439 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 29
- 회전 가능 결합 수
- 27
- 무거운 원자 수
- 90
- 형식 전하
- 0
- 복잡도
- 2,790
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