n-{(2r,6s,9s,11r,12s,14As,15s,20s,23s,25as)-12-[(2-aminoethyl)amino]-20-[(1r)-3-amino-1-hydroxypropyl]-23-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1r)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1h-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide

HCID 2826718

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 162808-62-0
표준 SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-OGZDCFRISA-N
분자식: C52H88N10O15
평균 분자량: 1,093.3 g/mol
단동위원소 질량: 1,092.64306212

이름 및 식별자

우선 이름: n-{(2r,6s,9s,11r,12s,14As,15s,20s,23s,25as)-12-[(2-aminoethyl)amino]-20-[(1r)-3-amino-1-hydroxypropyl]-23-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1r)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1h-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide
IUPAC: N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
영어명: Caspofungin
분자식: C52H88N10O15
분자량: 1093.31

이름 및 동의어

MK-991Caspofungin (INN)N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamideCaspofungin (Base)CHEMBL499808SCHEMBL6726364JYIKNQVWKBUSNH-OGZDCFRISA-NN-[(2-aminoethylamino)-[(1R)-3-amino-1-hydroxy-propyl]-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-trihydroxy-[(1R)-1-hydroxyethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamideBDBM50478215NSC754342NSC-754342n-{(2r,6s,9s,11r,12s,14as,15s,20s,23s,25as)-12-[(2-aminoethyl)amino]-20-[(1r)-3-amino-1-hydroxypropyl]-23-[(1s,2s)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1r)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1h-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide

이름 더 보기

CaspofungineCancidas (tm)m991CS-1171Aids058650CASPOFUNGINAids-058650CASPORFUNGINCaspofungin MK-0991

D07626Q420875N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxypropyl)-12-((2-aminoethyl)amino)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamidePneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-(threo-3-hydroxy-L-ornithine)-Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]- (9CI)

데이터베이스 식별자

CAS: 162808-62-0
PubChem CID: 2826718
DTXSID: DTXSID30873204
ChEMBL: CHEMBL499808

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 412 Å²
수소 결합 공여자 수: 16
수소 결합 수용자 수: 18
회전 가능 결합 수: 23
무거운 원자 수: 77
형식 전하: 0
복잡도: 1,900

물리화학적 성질

끓는 점: 1408.1 · 1408.1±65.0 °C(Predicted)
밀도: 1.36 · 1.36±0.1 g/cm3(Predicted)
산도 계수 (pKa): 9.86 · 9.86±0.26(Predicted)
InChIKey: YYVNXPANLUFPHU-QDFTWGMZNA-N

안전 및 규제

안전 데이터

유해 물질 데이터: 162808-62-0(Hazardous Substances Data)

화학 및 산업

응용 분야 · 1건

용도Caspofungin is an antifungal drug, and belongs to a new class termed the echinocandins. It is used to treat Aspergillus and Candida infection, and works by inhibiting cell wall synthesis. Antifungals in the echinocandin class inhibit the synthesis of glucan in the cell wall, probably via the enzyme 1,3-beta glucan synthase. There is a potential for resistance development to occur, however in vitro resistance development to Caspofungin by Aspergillus species has not been studied.

공급사100 곳

北京华美互利生物化工010-56205725 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

江苏瑞点药业有限公司15896106238 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

추가 설명

정의ChEBI: A semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall.