(1S,2R,3S,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-(N-methylacetamido)propanoate

• ChemBase编号: 128220
• 分子式: C34H46ClN3O10
• 平均质量: 692.19614
• 单一同位素质量: 691.28717237
• SMILES: C/C/1=C/C=C[C@@H](OC)[C@@]2(O)C[C@@H]([C@@H](C)[C@H]3[C@](O3)(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)C)CC(=O)N(c3c(c(cc(C1)c3)OC)Cl)C)OC(=O)N2
• Canonical SMILES: CO[C@@H]1C=C/C=C(/C)\Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)[C@@H](N(C(=O)C)C)C)C)Cl
• InChI: InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/t19-,20+,25?,26-,27+,30+,33+,34+/m1/s1
• InChIKey: WKPWGQKGSOKKOO-UCVBNJCQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3S,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^1^0,^1^4.0^3,^5]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-(N-methylacetamido)propanoate
• IUPAC传统名: (1S,2R,3S,5S,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^1^0,^1^4.0^3,^5]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-(N-methylacetamido)propanoate
• 别名: Maytansin; Maytansine

登记号

• CAS号: 35846-53-8
• PubChem SID: 162222529
• PubChem CID: 5281828; 71308235
• CHEMBL: 488931
• 美国药典/FDA物质标识码: 14083FR882
• 维基百科标题: Maytansine

理论计算性质

• Acid pKa: 11.392377
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.0262654
• LogD (pH = 7.4): 3.026226
• Log P: 3.0262659
• 摩尔折射率: 176.1534 cm^3
• 极化性: 69.03876 Å^3
• 极化表面积: 156.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false