2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-11,19-dihydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate

• ChemBase编号: 170426
• 分子式: C25H31NO7
• 平均质量: 457.51614
• 单一同位素质量: 457.21005234
• SMILES: C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@@H]2O)[C@H]2[C@](C[C@@H]1O)([C@]1([C@@H](C2)OC(=N1)C)C(=O)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]12N=C(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)O)C
• InChI: InChI=1S/C25H31NO7/c1-12-26-25(20(31)11-32-13(2)27)21(33-12)9-16-15-8-18(29)17-7-14(28)5-6-23(17,3)22(15)19(30)10-24(16,25)4/h5-7,15-16,18-19,21-22,29-30H,8-11H2,1-4H3/t15-,16-,18-,19-,21+,22+,23-,24-,25+/m0/s1
• InChIKey: UFQYEKPVHOQAHA-BDRTZENUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-11,19-dihydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-11,19-dihydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate
• 别名: (6α,11β,16β)-21-(Acetyloxy)-6,11-dihydroxy-2'-methyl-5'H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione; 6α-Hydroxy Calcort; 6α-Hydroxy Deflan; 6α-Hydroxy Dezacor; 6α-Hydroxy Flantadin; 6α-Hydroxy Lantadin; 6α-Hydroxy Deflazacort

登记号

• CAS号: 1262053-48-4
• PubChem SID: 164226336
• PubChem CID: 29981390

理论计算性质

• Acid pKa: 14.325083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5713705
• LogD (pH = 7.4): 0.57137394
• Log P: 0.57137406
• 摩尔折射率: 118.6347 cm^3
• 极化性: 46.303234 Å^3
• 极化表面积: 122.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Methanol
• 外观: Off-White Solid