2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 210656
• 分子式: C32H41N3O9
• 平均质量: 611.68264
• 单一同位素质量: 611.28427991
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3nc[nH]c3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C32H41N3O9/c1-30-10-8-20(36)12-18(30)4-5-21-22-9-11-32(42,31(22,2)14-24(37)28(21)30)25(38)16-44-27(40)7-6-26(39)35-23(29(41)43-3)13-19-15-33-17-34-19/h8,10,12,15,17,21-24,28,37,42H,4-7,9,11,13-14,16H2,1-3H3,(H,33,34)(H,35,39)/t21-,22-,23?,24-,28+,30-,31-,32-/m0/s1
• InChIKey: OYXIPJJPTAQWHI-KWPIKECCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC传统名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164266566
• PubChem CID: 16403418

理论计算性质

• Acid pKa: 11.671229
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.06591889
• LogD (pH = 7.4): 0.66582817
• Log P: 0.7160329
• 摩尔折射率: 157.6006 cm^3
• 极化性: 61.4116 Å^3
• 极化表面积: 184.98 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds