(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 190265
• 分子式: C33H42N2O9
• 平均质量: 610.69458
• 单一同位素质量: 610.28903093
• SMILES: [N+](=O)(c1c(ccc(c1)CC(C(=O)OC)NC(=O)CCC(=O)OC1[C@@]2(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)O)[O-]
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H42N2O9/c1-32-14-12-21(36)18-20(32)5-6-22-23-7-9-28(33(23,2)15-13-24(22)32)44-30(39)11-10-29(38)34-25(31(40)43-3)16-19-4-8-27(37)26(17-19)35(41)42/h4,8,17-18,22-25,28,37H,5-7,9-16H2,1-3H3,(H,34,38)/t22?,23?,24?,25?,28?,32-,33-/m0/s1
• InChIKey: ZIMARCRHCBMDKZ-WSGMYZLOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC传统名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164246175
• PubChem CID: 16397480

理论计算性质

• Acid pKa: 6.39443
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.4819255
• LogD (pH = 7.4): 3.526322
• Log P: 4.5335317
• 摩尔折射率: 160.4657 cm^3
• 极化性: 62.26724 Å^3
• 极化表面积: 164.82 Å^2
• 可自由旋转的化学键: 11
• 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