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-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 209019
• 分子式: C35H42N2O12
• 平均质量: 682.71418
• 单一同位素质量: 682.27377479
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3cc([N+](=O)[O-])c(cc3)O)(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(Cc1ccc(c(c1)[N+](=O)[O-])O)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/C35H42N2O12/c1-33-12-10-21(38)16-20(33)5-6-22-23-11-13-35(45,34(23,2)17-27(40)31(22)33)28(41)18-49-30(43)9-8-29(42)36-24(32(44)48-3)14-19-4-7-26(39)25(15-19)37(46)47/h4,7,10,12,15-16,22-24,27,31,39-40,45H,5-6,8-9,11,13-14,17-18H2,1-3H3,(H,36,42)/t22-,23-,24?,27-,31+,33-,34-,35-/m0/s1
• InChIKey: XGPZAUVGPYBEHV-KSZWBPPZSA-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-(4-hydroxy-3-nitrophenyl)-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-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164264929
• PubChem CID: 16402552

理论计算性质

• Acid pKa: 6.394428
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 2.3894918
• LogD (pH = 7.4): 1.4338722
• Log P: 2.4410985
• 摩尔折射率: 174.5292 cm^3
• 极化性: 67.12914 Å^3
• 极化表面积: 222.35 Å^2
• 可自由旋转的化学键: 13
• 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: Derivatives & analogs of Natural Compounds