(2S,3S,4R,5R,6S)-6-{[(1S,2R,19R,22R,33S,36R,39R,51S)-31,65-dichloro-51-{[3-(dimethylamino)propyl]carbamoyl}-2,30,43,48,60-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,27-trioxa-20,35,38,52,54,57-hexaazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14,16,23,25,28,30,32(59),40,42,44(56),45,47,49,60,62,65-henicosaen-64-yl]oxy}-3,4-dihydroxy-5-(10-methylundecanamido)oxane-2-carboxylic acid

• ChemBase编号: 126854
• 分子式: C88H100Cl2N10O28
• 平均质量: 1816.6918
• 单一同位素质量: 1814.60855797
• SMILES: CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1c2cc3cc1Oc1ccc(cc1Cl)[C@H]([C@H]1C(=O)N[C@H](c4cc(cc(c4c4cc(ccc4O)[C@H](C(=O)N1)NC(=O)[C@@H]3NC(=O)[C@@H]1c3cc(cc(c3Cl)O)Oc3ccc(cc3O)[C@H](C(=O)N[C@H](Cc3ccc(cc3)O2)C(=O)N1)NC)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)NCCCN(C)C)O)C(=O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H](Oc2cc(O)cc3c2c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(Oc7cc4cc(Oc4ccc([C@H]([C@@H](C(=O)N[C@H]3C(=O)NCCCN(C)C)NC2=O)O)cc4Cl)c7O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2NC(=O)CCCCCCCCC(C)C)O)O)cc6)NC(=O)[C@H](NC)c2ccc(Oc3cc5c(Cl)c(c3)O)c(O)c2)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-23-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-24-18-41(30-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67?,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
• InChIKey: IZJRUXNZMRDQJI-VBZOGQDBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-6-{[(1S,2R,19R,22R,33S,36R,39R,51S)-31,65-dichloro-51-{[3-(dimethylamino)propyl]carbamoyl}-2,30,43,48,60-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,27-trioxa-20,35,38,52,54,57-hexaazaundecacyclo[37.14.2.2^3,^6.2^1^4,^1^7.2^1^9,^3^3.2^2^3,^2^6.1^8,^1^2.1^2^8,^3^2.1^4^0,^4^4.0^1^0,^3^6.0^4^5,^5^0]hexahexaconta-3,5,8,10,12(64),14,16,23,25,28,30,32(59),40,42,44(56),45,47,49,60,62,65-henicosaen-64-yl]oxy}-3,4-dihydroxy-5-(10-methylundecanamido)oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4R,5R,6S)-6-{[(1S,2R,19R,22R,33S,36R,39R,51S)-31,65-dichloro-51-{[3-(dimethylamino)propyl]carbamoyl}-2,30,43,48,60-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,27-trioxa-20,35,38,52,54,57-hexaazaundecacyclo[37.14.2.2^3,^6.2^1^4,^1^7.2^1^9,^3^3.2^2^3,^2^6.1^8,^1^2.1^2^8,^3^2.1^4^0,^4^4.0^1^0,^3^6.0^4^5,^5^0]hexahexaconta-3,5,8,10,12(64),14,16,23,25,28,30,32(59),40,42,44(56),45,47,49,60,62,65-henicosaen-64-yl]oxy}-3,4-dihydroxy-5-(10-methylundecanamido)oxane-2-carboxylic acid
• 别名: Dalbavancin

登记号

• CAS号: 171500-79-1
• PubChem SID: 162221181
• PubChem CID: 44567678; 16134410
• ATC码: J01XA04
• CHEMBL: 527063
• Chemspider ID: 23340937
• 美国药典/FDA物质标识码: 808UI9MS5K
• 维基百科标题: Dalbavancin

理论计算性质

• Acid pKa: 2.3663597
• 质子受体: 27
• 质子供体: 21
• LogD (pH = 5.5): -1.5480745
• LogD (pH = 7.4): -0.36560646
• Log P: -0.39512265
• 摩尔折射率: 450.7878 cm^3
• 极化性: 178.72185 Å^3
• 极化表面积: 572.51 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: Intravenous