(6R,7S,9S,13R)-5',7,9,13-tetramethyl-1'-(4-methylbenzenesulfonyl)-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidin]-18-en-16-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 185180
• 分子式: C41H55NO6S2
• 平均质量: 722.0085
• 单一同位素质量: 721.34708049
• SMILES: N1([C@@]2(OC3C([C@@]4(C(C5C([C@@]6(C(=CC5)CC(OS(=O)(=O)c5ccc(cc5)C)CC6)C)CC4)C3)C)[C@@H]2C)CCC(C1)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2[C@H](C)[C@]2(O3)CCC(CN2S(=O)(=O)c2ccc(cc2)C)C)C)C1)C
• InChI: InChI=1S/C41H55NO6S2/c1-26-7-12-32(13-8-26)49(43,44)42-25-28(3)17-22-41(42)29(4)38-37(47-41)24-36-34-16-11-30-23-31(48-50(45,46)33-14-9-27(2)10-15-33)18-20-39(30,5)35(34)19-21-40(36,38)6/h7-15,28-29,31,34-38H,16-25H2,1-6H3/t28?,29-,31?,34?,35?,36?,37?,38?,39-,40-,41+/m0/s1
• InChIKey: MHKJDWCGADZSMG-MIICNDOOSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7S,9S,13R)-5',7,9,13-tetramethyl-1'-(4-methylbenzenesulfonyl)-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-en-16-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: (6R,7S,9S,13R)-5',7,9,13-tetramethyl-1'-(4-methylbenzenesulfonyl)-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-en-16-yl 4-methylbenzenesulfonate

登记号

• PubChem SID: 164241090
• PubChem CID: 16396204

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 8.906918
• LogD (pH = 7.4): 8.906918
• Log P: 8.906918
• 摩尔折射率: 198.2466 cm^3
• 极化性: 79.34846 Å^3
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds