HCID72401

Adriamycin aglycone

(7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C21H18O9414.4 g/molCAS 24385-10-2

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IDENTITY

结构与身份

标准SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O
InChIKey: IBZGBXXTIGCACK-CWKPULSASA-N
分子式: C21H18O9
平均分子量: 414.4 g/mol
单同位素质量: 414.09508215

COMPUTED

结构计算性质

已同步

XLogP: 1.6
极性表面积: 162 Å²
氢键供体: 5
氢键受体: 9
可旋转键: 3
重原子: 30
形式电荷: 0
复杂度: 738

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity]；H350 (100%): May cause cancer [Danger Carcinogenicity]；H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

HAZARDS

危害信息

来源：PubChem

Regulatory Information

5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-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.

Hazard Classes and Categories

Acute Tox. 3 (100%)；Acute Tox. 3 (100%)；Acute Tox. 3 (100%)；Muta. 1B (100%)；Carc. 1B (100%)；Repr. 1B (100%)

REGULATORY

法规信息

来源：PubChem

Regulatory Information

ALIASES

名称与别名

共 47 条

DoxorubicinoneAdriamycinone24385-10-2Adriamycin aglyconeDoxorubicin aglyconeX023T6C35L5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-DTXSID70875303(7S,9S)-9-glycoloyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinoneRefChem:109840DTXCID701772330(7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione(8S,10S)-6,8,10,11-tetrahydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione(8S,10S)-6,8,10,11-tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dioneCCRIS 7633AdriamycinonUNII-X023T6C35L(8S,10S)-6,8,10,11-Tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydronaphthacene-5,12-dione (Doxorubicin Aglycone, Doxorubicinone)C21H18O9Doxorubicinone; (8S,10S)-6,8,10,11-Tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione; Doxorubicin Hydrochloride Impurity D; Epirubicin Hydrochloride Impurity A; Doxorubicin Impurity D; Epirubicin Impurity A

REACTIONS

参与反应

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