(3S,21R)-10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7,9,11(36),13(35),14,16,23,25,27(34),29,32-dodecaene

• ChemBase编号: 181868
• 分子式: C38H42N2O6
• 平均质量: 622.74988
• 单一同位素质量: 622.30428707
• SMILES: c12c3[C@H](N(CCc3cc(c2OC)OC)C)Cc2cc(Oc3ccc(C[C@H]4c5c(cc(O1)c(c5)OC)CCN4C)cc3)c(cc2)OC
• Canonical SMILES: COc1c(OC)cc2c3c1Oc1cc4CCN([C@H](c4cc1OC)Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C
• InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29?,30-/m1/s1
• InChIKey: UUURWWVPMHAACP-BDCODIICSA-N

名称和登记号

名称

• IUPAC标准名: (3S,21R)-10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.1^7,^1^1.1^1^3,^1^7.1^2^3,^2^7.0^3,^8.0^2^1,^3^5]hexatriaconta-1(31),7,9,11(36),13(35),14,16,23,25,27(34),29,32-dodecaene
• IUPAC传统名: (3S,21R)-10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.1^7,^1^1.1^1^3,^1^7.1^2^3,^2^7.0^3,^8.0^2^1,^3^5]hexatriaconta-1(31),7,9,11(36),13(35),14,16,23,25,27(34),29,32-dodecaene

登记号

• PubChem SID: 164237778
• PubChem CID: 16395306

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2159208
• LogD (pH = 7.4): 4.751941
• Log P: 6.4782624
• 摩尔折射率: 180.1146 cm^3
• 极化性: 69.61363 Å^3
• 极化表面积: 61.86 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: Rare Genuine Natural Compounds