(2R,15S)-5-(acetyloxy)-2,15-dimethyl-14-[1-(5-methyl-3,4,5,6-tetrahydropyridin-2-yl)ethyl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl acetate

• ChemBase编号: 188308
• 分子式: C31H47NO4
• 平均质量: 497.70918
• 单一同位素质量: 497.35050899
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC(C1C(C1=NCC(CC1)C)C)OC(=O)C)C
• Canonical SMILES: CC1CCC(=NC1)C(C1C(OC(=O)C)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C)C
• InChI: InChI=1S/C31H47NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,28-29H,7,9-17H2,1-6H3/t18?,19?,23?,24?,25?,26?,28?,29?,30-,31-/m0/s1
• InChIKey: DQCWPGBLFVRMDS-BSSASTFGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-5-(acetyloxy)-2,15-dimethyl-14-[1-(5-methyl-3,4,5,6-tetrahydropyridin-2-yl)ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl acetate
• IUPAC传统名: (2R,15S)-5-(acetyloxy)-2,15-dimethyl-14-[1-(5-methyl-3,4,5,6-tetrahydropyridin-2-yl)ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl acetate

登记号

• PubChem SID: 164244218
• PubChem CID: 16397041

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1589694
• LogD (pH = 7.4): 5.15931
• Log P: 5.159314
• 摩尔折射率: 141.7235 cm^3
• 极化性: 56.19438 Å^3
• 极化表面积: 64.96 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

• 分类: Rare Derivatives of Natural Compounds