기본 정보
- CAS
83997-75-5- 표준 SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@H](C)O1- InChIKey
PDQGEKGUTOTUNV-TZSSRYMLSA-N- 분자식
- C27H28INO10
- 평균 분자량
- 653.4 g/mol
- 단동위원소 질량
- 653.07579
개요
4'-deoxy-4'-iododoxorubicin is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and an organoiodine compound. It is functionally related to a doxorubicin. It is a conjugate base of a 4'-deoxy-4'-iododoxorubicinium.
이름 및 식별자
- 우선 이름
- Iododoxorubicin
- IUPAC
- (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- 영어명
- 5,12-Naphthacenedione, 10-(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yloxy-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-
- 분자식
- C27H28INO10
- 분자량
- 653.42
이름 및 동의어
Iododoxorubicin4'-Iodo-4'-deoxydoxorubicin4'-Deoxy-4'-iododoxorubicin83997-75-54'-deoxy-4'-IDX65JH75I9JXFCE-21954CHEBI:47897(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione5,12-Naphthacenedione, 10-(((2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-4'-iododoxorubicin4'-iododeoxyrubicin
이름 더 보기
5,12-Naphthacenedione, 10-(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yloxy-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-5,12-Naphthacenedione, 10-[[(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-
(8S,10S)-10-(((2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dioneRefChem:95964NSC-378901FCE 21954Iodo-DoxPDQGEKGUTOTUNV-TZSSRYMLSA-NDTXSID301004258IDX
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 186 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 982
실험 및 물리화학적 성질
LogP1.53
물리화학적 성질
- 끓는 점
- 813.2 · 813.2±65.0 °C(Predicted)
- 밀도
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 7.35 · 7.35±0.60(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory Information
5,12-Naphthacenedione, 10-(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yloxy-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
화학 및 산업
공급사2 곳
LGM Pharma1-(800)-881-8210 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
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