기본 정보
- CAS
2520-21-0- 표준 SMILES
CO[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@H](SCCOC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O- InChIKey
VMSQKUCYEMOKMM-PBZRRIJCSA-N- 분자식
- C24H36N2O9S
- 평균 분자량
- 528.6 g/mol
- 단동위원소 질량
- 528.2141519
개요
antibiotic produced by Streptomyces caelestis from soil; active against gram positive & plant pathogens; structure
이름 및 식별자
- 우선 이름
- Celesticetin A
- IUPAC
- 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
- 현지명
- 셀레스티세틴
- 영어명
- celesticetin
- 분자식
- C24H36N2O9S
- 분자량
- 528.62
이름 및 동의어
Celesticetin A8562X82NETDTXSID501043250RefChem:124287DTXCID301526006CelesticetinNSC-9147UNII-8562X82NETNSC 9147BRN 0068470CELESTICETIN [MI]4-22-00-00026 (Beilstein Handbook Reference)
이름 더 보기
셀레스티세틴U-55242-[(2-Hydroxybenzoyl)oxy]ethyl 7-O-methyl-6-[[(2S)-1-methyl-2-pyrrolidinyl]carbonylamino]-6,8-dideoxy-1-thio-α-D-erythro-D-galacto-octopyranosideD-erythro-α-D-galacto-Octopyranoside, 2-[(2-hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-7-O-methyl-6-[[[(2S)-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-
SCHEMBL3674068Q27269597D-ERYTHRO-.ALPHA.-D-GALACTO-OCTOPYRANOSIDE, 2-((2-HYDROXYBENZOYL)OXY)ETHYL 6,8-DIDEOXY-7-O-METHYL-6-((((2S)-1-METHYL-2-PYRROLIDINYL)CARBONYL)AMINO)-1-THIO-D-erythro-alpha-D-galacto-Octopyranoside, 2-((2-hydroxybenzoyl)oxy)ethyl 6,8-dideoxy-7-O-methyl-6-(((1-methyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, (S)-D-erythro-D-galacto-Octopyranoside, 2-hydroxyethyl 6,8-dideoxy-7-O-methyl-6-(1-methyl-L-2-pyrrolidinecarboxamido)-1-thio-, monosalicylate (ester), alpha-D-erythro-D-galacto-Octopyranoside, 2-hydroxyethyl-6,8-dideoxy-7-O-methyl-6-(1-methyl-L-2-pyrrolidinecarboxamido)-1-thio-, monosalicylate (ester), alpha-
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 183 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 732
물리화학적 성질
- 끓는 점
- 748.7 · 748.7±60.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.05 · 8.05±0.30(Predicted)
화학 및 산업
공급사2 곳
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
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