기본 정보
- CAS
81382-05-0- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O- InChIKey
ROILTUODAPUWLG-NRFWZUBKSA-N- 분자식
- C26H27NO10
- 평균 분자량
- 513.5 g/mol
- 단동위원소 질량
- 513.16349606
개요
1-O-demethyl-6-deoxydoxorubicin is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a member of p-quinones, a deoxy hexoside, an aminoglycoside and an anthracycline. It is functionally related to a doxorubicin.
이름 및 식별자
- 우선 이름
- 5,12-Naphthacenedione, 10-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-
- IUPAC
- (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
- 영어명
- 5,12-Naphthacenedione, 10-(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-
- 분자식
- C26H27NO10
- 분자량
- 513.49328
이름 및 동의어
RefChem:5275975,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-5,12-Naphthacenedione, 10-(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-5,12-Naphthacenedione, 10-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-1-O-DEMETHYL-6-DEOXYDOXORUBICIN(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione(1S,3S)-3,10,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosideCHEBI:41919Q271204394-O-demethyl-11-deoxydoxorubicin
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 197 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 929
물리화학적 성질
- 끓는 점
- 772.9 · 772.9±60.0 °C(Predicted)
- 밀도
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.44 · 6.44±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-(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (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
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
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