CAS 136816-53-0 Trifluoroacetyladriamycin-14-valerate (HCID 41744)

기본 정보

CAS: 136816-53-0
표준 SMILES: CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: ZOCKGBMQLCSHFP-ZQUOIQDWSA-N
분자식: C34H36F3NO13
평균 분자량: 723.6 g/mol
단동위원소 질량: 723.21387469

이름 및 식별자

우선 이름: Trifluoroacetyladriamycin-14-valerate
IUPAC: [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate

이름 및 동의어

Trifluoroacetyladriamycin-14-valerateMLS002703032Adriamycin, 14-valerateValstar (TN) (Anthra)CHEMBL20225SCHEMBL1652790DTXSID50929555AKOS015895664NCGC00164738-02NCI60_001970AB01273977-01136816-53-0

이름 더 보기

2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate2-Oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate2-Oxo-2-[2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoatePentanoic acid,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester, (2S-cis)-

데이터베이스 식별자

CAS: 136816-53-0、56124-62-0
PubChem CID: 41744
DTXSID: DTXSID50929555
ChEMBL: CHEMBL20225

물성

구조 계산 물성

XLogP: 4
극성 표면적: 215 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 16
회전 가능 결합 수: 11
무거운 원자 수: 51
형식 전하: 0
복잡도: 1,350

실험 및 물리화학적 성질

LogP2.2

Solubility3.25e-02 g/L

Melting Point116 - 117 °C

Physical DescriptionSolid

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

화합물 노트

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