基本情報
- CAS
110455-90-8- 標準SMILES
Cc1ccc2cc3c(c4c2c1CC4)C1OC1c1ccccc1-3- InChIKey
LFYCWMXAEDCADG-UHFFFAOYSA-N- 分子式
- C21H16O
- 平均分子量
- 284.3 g/mol
- 単同位体質量
- 284.12011513
概要
11,12-epoxy-3-methylcholanthrene is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It is functionally related to a 3-methylcholanthrene.
名称と識別子
- 優先名称
- 1a,10,11,11c-Tetrahydro-9-methylbenz(7,8)aceanthryleno(9,10-b)oxirene
- IUPAC
- 17-methyl-4-oxahexacyclo[12.6.1.02,12.03,5.06,11.018,21]henicosa-1(21),2(12),6,8,10,13,15,17-octaene
名称と別名
Methylcholanthrene-11,12-epoxide3416-21-511,12-Dihydro-11,12-epoxy-3-methylcholanthrene11,12-Epoxy-11,12-dihydro-3-methylcholanthrene1a,10,11,11c-tetrahydro-9-methylbenz[7,8]aceanthryleno[9,10-b]oxirene1a,10,11,11c-Tetrahydro-9-methylbenz(7,8)aceanthryleno(9,10-b)oxireneRefChem:90830511,12-Epoxy-3-methylcholanthreneCCRIS 11273-Methylcholanthrene-11,12-epoxide3-Methylcholanthrene 11,12-epoxide9-methyl-1a,10,11,11c-tetrahydrocyclopenta[7,8]tetrapheno[5,6-b]oxirene
名称をさらに表示
17-methyl-4-oxahexacyclo[12.6.1.02,12.03,5.06,11.018,21]henicosa-1(21),2(12),6,8,10,13,15,17-octaene3-Methylcholanthrene 11,12-oxideCholanthrene, 11,12-dihydro-11,12-epoxy-3-methyl-Cholanthrene, 11,12-epoxy-11,12-dihydro-3-methyl-SCHEMBL3345970DTXSID50276016CHEBI:142244Benz(7,8)aceanthryleno(9,10-b)oxirene, 1a,10,11,11c-tetrahydro-9-methyl-
データベース識別子
- CAS
110455-90-8、3416-21-5- PubChem CID
- 105086
- DTXSID
DTXSID50276016
物性
構造計算による物性
- XLogP
- 4.5
- 極性表面積
- 12.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 473
関連反応
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