(2R,13R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride

• ChemBase编号: 196781
• 分子式: C29H46ClNO4
• 平均质量: 508.13284
• 单一同位素质量: 507.31153664
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCN3CCOCC3)CC4)C)CC2)C[C@H](C1C(=O)C)C)C.Cl
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)C)C)C)C1)C)CCN1CCOCC1.Cl
• InChI: InChI=1S/C29H45NO4.ClH/c1-19-17-25-23-6-5-21-18-22(34-26(32)9-12-30-13-15-33-16-14-30)7-10-28(21,3)24(23)8-11-29(25,4)27(19)20(2)31;/h5,19,22-25,27H,6-18H2,1-4H3;1H/t19-,22?,23?,24?,25?,27?,28+,29+;/m1./s1
• InChIKey: KHVGBIBAEZUHEK-HSFRKOMYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,13R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride
• IUPAC传统名: (2R,13R,15S)-14-acetyl-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride

登记号

• PubChem SID: 164252691
• PubChem CID: 52993831

理论计算性质

• Acid pKa: 19.369434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0683968
• LogD (pH = 7.4): 4.152674
• Log P: 4.219514
• 摩尔折射率: 134.6597 cm^3
• 极化性: 53.310577 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds