基本情報
- CAS
86941-58-4- 標準SMILES
Cc1c2ccccc2c(C)c2c3c(ccc12)[C@H](O)[C@@H](O)[C@H]1O[C@@H]31- InChIKey
SZIWZGXOWBSPTO-ZGXWSNOMSA-N- 分子式
- C20H18O3
- 平均分子量
- 306.4 g/mol
- 単同位体質量
- 306.12559443
概要
(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol is a phenanthrol.
名称と識別子
- 優先名称
- rel-(1aR,2R,3S,11cS)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo(6,7)phenanthro(3,4-b)oxirene-2,3-diol
- IUPAC
- (3S,5R,6R,7S)-12,19-dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
名称と別名
86941-58-4DTXSID601114307rel-(1aR,2R,3S,11cS)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo(6,7)phenanthro(3,4-b)oxirene-2,3-diolrel-(1aR,2R,3S,11cS)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diolRefChem:1048706DTXCID501545894(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol7,12-Dimethylbenz(a)anthracene anti-diolepoxide(3S,5R,6R,7S)-12,19-Dimethyl-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol(+-)-anti-7,12-Dimethylbenz(a)anthracene-3,4-dihydrodiol 1,2-epoxide1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo(6,7)phenanthro(3,4-b)oxirene-2,3-diol (1aalpha,2beta,3alpha,11calpha)-Benzo(6,7)phenanthro(3,4-b)oxirene-2,3-diol, 1a,2,3,11c-tetrahydro-6,11-dimethyl-, (1aalpha,2beta,3alpha,11calpha)-
名称をさらに表示
CHEBI:82558C19559Q27156069(1aR,2R,3S,11cS)-6,11-dimethyl-1a,2,3,11c-tetrahydrotetrapheno[1,2-b]oxirene-2,3-diol(1Aalpha,2b,3a,11calpha)-1a,2,3,11C-tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 53 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 480
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