(1R,2S,4R,6S,7S,10S,11R)-7,11-dimethyl-17-methylidene-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dien-14-one

• ChemBase编号: 168112
• 分子式: C20H24O2
• 平均质量: 296.40336
• 单一同位素质量: 296.17763001
• SMILES: C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2=C)[C@H]2[C@](CC1)([C@H]1[C@@H](C2)O1)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@H]2O1)C)C
• InChI: InChI=1S/C20H24O2/c1-11-8-13-14(19(2)6-4-12(21)9-15(11)19)5-7-20(3)16(13)10-17-18(20)22-17/h4,6,9,13-14,16-18H,1,5,7-8,10H2,2-3H3/t13-,14+,16+,17-,18-,19-,20+/m1/s1
• InChIKey: XQGMPUHQJVTHLE-LBGSKTDKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R,6S,7S,10S,11R)-7,11-dimethyl-17-methylidene-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadeca-12,15-dien-14-one
• IUPAC传统名: (1R,2S,4R,6S,7S,10S,11R)-7,11-dimethyl-17-methylidene-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadeca-12,15-dien-14-one
• 别名: 16α,17α-Epoxy-6-methyleneandrosta-1,4-diene-3-one; 16α,17α-Epoxy Exemestane

登记号

• PubChem SID: 162262244
• PubChem CID: 71316373

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.38942
• LogD (pH = 7.4): 3.38942
• Log P: 3.38942
• 摩尔折射率: 87.7006 cm^3
• 极化性: 33.96649 Å^3
• 极化表面积: 29.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E589195

A potential metabolite of Exemestane (E957000).