오리타반신이인산
171099-57-3(Free base)
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기본 정보
- CAS
192564-14-0- 표준 SMILES
CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.O=P(O)(O)O- InChIKey
NIQCDURSAMXDNX-OTLIHLCASA-N- 분자식
- C86H100Cl3N10O30P
- 평균 분자량
- 1,891.1 g/mol
이름 및 식별자
- 우선 이름
- 171099-57-3(Free base)
- IUPAC
- (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;phosphoric acid
- 현지명
- 오리타반신이인산
- 영어명
- Oritavancin Diphosphate
- 분자식
- C86H103Cl3N10O34P2
- 분자량
- 1989.091142
이름 및 동의어
NIQCDURSAMXDNX-OTLIHLCASA-N171099-57-3(free base)PD051459오리타반신이인산OC/ QTH05LY 333328 diphosphateOritavancin (phosphate)Oritavancin DiphosphateLY 333328ORITAVANCIN (PHOSPHATE)Oritavancin diphosphate (LY333328)oritavancin,LY333328 diphosphate salt
이름 더 보기
(4''R)-22-o-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N3''-[(4'-chloro-biphenyl-4-yl)methyl]-vancomycin phosphate (1:2)(4''R)-22-o-(3-Amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-N3''-[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]-vancomycin phosphate (1:2)Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-N3''-[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]-, (4''R)-, phosphate (1:2)
물성
구조 계산 물성보충 중
- 극성 표면적
- 639 Ų
- 수소 결합 공여자 수
- 23
- 수소 결합 수용자 수
- 33
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 130
- 형식 전하
- 0
- 복잡도
- 3,750
물리화학적 성질
- 녹는점
- 229 °C · >229°C (dec.)
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- 수용성
- 2 O: · H2O: 10mg/mL, clear
- InChIKey
- PWTROOMOPLCZHB-BHYQHFGMSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Skin Sens. 1A
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요Oritavancin diphosphate is a glycopeptide analog related to the vancomycin class of antibiotics that inhibits the transpeptidase and transglycosylation steps of bacterial peptidoglycan cell-wall synthesis. The compound was discovered and initially developed by Eli Lilly and Co. The development of the compound was sold to Intermune and then to Targanta which was acquired by The Medicines Company who achieved approval of the drug by the US FDA for the treatment of acute bacterial skin and skin-structure infections caused by gram-positive bacteria. It is also approved for the treatment of methicillin-resistant Staphylococcus aureus (MRSA) infections.
용도Antibacterial (peptidoglycan synthesis inhibitor).
추가 설명
정의ChEBI: A phosphate salt obtained by combining oritavancin with two molar equivalents of phosphoric acid. Used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-posit ve microorganisms.
관련 반응
5건
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