기본 정보
- CAS
171500-80-4- 표준 SMILES
CCCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O- InChIKey
UUALEEASHNWJRN-FEQCXGSMSA-N- 분자식
- C87H98Cl2N10O28
- 평균 분자량
- 1,802.7 g/mol
- 단동위원소 질량
- 1,800.5929079
이름 및 식별자
- 우선 이름
- Dalbavancin A1
- IUPAC
- (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(undecanoylamino)oxane-2-carboxylic acid
이름 및 동의어
Dalbavancin A1BYR2SR3AIG171500-80-4UNII-BYR2SR3AIGSCHEMBL30598014Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxoundecyl)amino)-beta-D-glucopyranuronosyl)-38-(((3-(dimethylamino)propyl)amino)carbonyl)-42-o-alpha-D-mannopyranosyl-N15-methyl-Q27274971RISTOMYCIN A AGLYCONE, 5,31-DICHLORO-38-DE(METHOXYCARBONYL)-7-DEMETHYL-19-DEOXY-56-O-(2-DEOXY-2-((1-OXOUNDECYL)AMINO)-.BETA.-D-GLUCOPYRANURONOSYL)-38-(((3-(DIMETHYLAMINO)PROPYL)AMINO)CARBONYL)-42-O-.ALPHA.-D-MANNOPYRANOSYL-N15-METHYL-
데이터베이스 식별자
- CAS
171500-80-4- PubChem CID
- 22834587
- UNII
- BYR2SR3AIG
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 573 Ų
- 수소 결합 공여자 수
- 21
- 수소 결합 수용자 수
- 30
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 127
- 형식 전하
- 0
- 복잡도
- 3,700
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