2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}carbamoyl)propanoate

• ChemBase编号: 209182
• 分子式: C41H57NO8
• 平均质量: 691.89318
• 单一同位素质量: 691.40841779
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCC3(CC(OCC3)C(C)C)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCC1(CCOC(C1)C(C)C)c1ccccc1
• InChI: InChI=1S/C41H57NO8/c1-26(2)33-24-40(19-21-49-33,27-8-6-5-7-9-27)18-20-42-35(46)12-13-36(47)50-25-34(45)41(48)17-15-31-30-11-10-28-22-29(43)14-16-38(28,3)37(30)32(44)23-39(31,41)4/h5-9,22,26,30-33,37,44,48H,10-21,23-25H2,1-4H3,(H,42,46)/t30-,31-,32-,33?,37+,38-,39-,40?,41-/m0/s1
• InChIKey: IZGIQQFCMXUBRR-BTYVFIFRSA-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]heptadec-6-en-14-yl]-2-oxoethyl 3-({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}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]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164265092
• PubChem CID: 16402645

理论计算性质

• Acid pKa: 12.609725
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.484211
• LogD (pH = 7.4): 4.4842086
• Log P: 4.484211
• 摩尔折射率: 190.1197 cm^3
• 极化性: 74.96646 Å^3
• 极化表面积: 139.23 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