methyl 3-[(2Z,7Z,11Z,16Z)-5-(3-methoxy-3-oxopropyl)-14,19-bis(1-methoxyethyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoate

• ChemBase编号: 181872
• 分子式: C38H44CoN4O6
• 平均质量: 711.71236
• 单一同位素质量: 711.25928015
• SMILES: n12c3c(c(c1C=C1N=C(C=c4n(c(=CC5=NC(=C3)C(=C5CCC(=O)OC)C)c(c4C)CCC(=O)OC)[Co]2)C(=C1C)C(OC)C)C(OC)C)C
• Canonical SMILES: COC(=O)CCc1c(C)c2=CC3=NC(=Cc4n5[Co]n2c1=CC1=NC(=Cc5c(c4C(OC)C)C)C(=C1CCC(=O)OC)C)C(=C3C(OC)C)C
• InChI: InChI=1S/C38H44N4O6.Co/c1-19-25(11-13-35(43)47-9)31-18-32-26(12-14-36(44)48-10)20(2)28(40-32)16-33-38(24(6)46-8)22(4)30(42-33)17-34-37(23(5)45-7)21(3)29(41-34)15-27(19)39-31;/h15-18,23-24H,11-14H2,1-10H3;/q-2;+2/b27-15-,28-16-,29-15-,30-17-,31-18-,32-18-,33-16-,34-17-
• InChIKey: CLXKIPBVLVWKGW-XVSNTGNMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2Z,7Z,11Z,16Z)-5-(3-methoxy-3-oxopropyl)-14,19-bis(1-methoxyethyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoate
• IUPAC传统名: methyl 3-[(2Z,7Z,11Z,16Z)-5-(3-methoxy-3-oxopropyl)-14,19-bis(1-methoxyethyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-cobaltahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoate

登记号

• PubChem SID: 164237782
• PubChem CID: 5136190

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.264484
• LogD (pH = 7.4): 6.265586
• Log P: 6.2656
• 摩尔折射率: 187.17 cm^3
• 极化性: 78.8714 Å^3
• 极化表面积: 106.7 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

• 分类: Derivatives & analogs of Natural Compounds