methyl N-[(1S,8S)-8-{[(2R,3R,4S,5S,6R)-5-({[(2S,4S,5S,6R)-5-(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl]carbamate

• ChemBase编号: 126360
• 分子式: C55H74IN3O21S4
• 平均质量: 1368.34803
• 单一同位素质量: 1367.2742384
• SMILES: CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]1C#CC=CC#C[C@]2(CC(=O)C(=C1/C/2=C/CSSSC)NC(=O)OC)O)C)NO[C@H]1C[C@@H]([C@@H]([C@H](O1)C)SC(=O)c1c(c(c(c(c1OC)OC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)OC)O)I)C)O)O
• Canonical SMILES: CSSSC/C=C\1/C2=C(NC(=O)OC)C(=O)C[C@]1(O)C#CC=CC#C[C@@H]2O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@H](C1)OC)NCC)O)NO[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)SC(=O)c1c(C)c(I)c(c(c1OC)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O
• InChI: InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55-/m1/s1
• InChIKey: HXCHCVDVKSCDHU-CPQAEEBISA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(1S,8S)-8-{[(2R,3R,4S,5S,6R)-5-({[(2S,4S,5S,6R)-5-(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl]carbamate
• IUPAC传统名: methyl N-[(1S,8S)-8-{[(2R,3R,4S,5S,6R)-5-({[(2S,4S,5S,6R)-5-(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl]carbamate
• 别名: Calicheamicin

登记号

• CAS号: 108212-75-5
• PubChem SID: 162220694
• PubChem CID: 71308170
• Chemspider ID: 27330302
• 维基百科标题: Calicheamicin

理论计算性质

• Acid pKa: 11.418977
• 质子受体: 22
• 质子供体: 8
• LogD (pH = 5.5): 1.6263722
• LogD (pH = 7.4): 2.9486108
• Log P: 4.7962055
• 摩尔折射率: 332.6333 cm^3
• 极化性: 127.598785 Å^3
• 极化表面积: 308.44 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

安全信息

• 安全公开号: R