(2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3}-oxa-20$l^{3}-oxa-21$l^{3},27,28,29-tetraoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}.1^{1,18}.1^{1,23}]nonacosa-2,19,21-trien-8-yl]formamido}-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid

• ChemBase编号: 2445
• 分子式: C37H57FeN12O18S
• 平均质量: 1045.82808
• 单一同位素质量: 1045.29838654
• SMILES: Cn1c(=O)n(cc/c/1=N\C(=O)N)[C@@H]1S[C@H]([C@H](O)[C@H]1O)[C@@H](O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H]1CCCN2O[Fe]345(ON(CCC[C@H](N)C(=O)N[C@@H](CCCN(O3)C(=[O]4)C)C(=O)N1)C(=[O]5)C)[O]=C2C)C(=O)O
• Canonical SMILES: OC[C@H](C(=O)N[C@H]([C@@H]([C@@H]1S[C@H]([C@@H]([C@H]1O)O)n1cc/c(=N\C(=O)N)/n(c1=O)C)O)C(=O)O)NC(=O)[C@H]1CCCN2O[Fe]345([O]=C2C)ON(CCC[C@@H](C(=O)N1)NC(=O)[C@@H](N)CCCN(O3)C(=[O]5)C)C(=[O]4)C
• InChI: InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24+;/t20-,21?,22+,23+,25+,26-,27+,28+,29-,34+;/m0./s1
• InChIKey: RQZRKFJHRUDTLB-KCZZYTFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3}-oxa-20$l^{3}-oxa-21$l^{3},27,28,29-tetraoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}.1^{1,18}.1^{1,23}]nonacosa-2,19,21-trien-8-yl]formamido}-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid
• IUPAC传统名: (2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3}-oxa-20$l^{3}-oxa-21$l^{3},27,28,29-tetraoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}.1^{1,18}.1^{1,23}]nonacosa-2,19,21-trien-8-yl]formamido}-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid
• 别名: Delta-2-Albomycin A1

登记号

• PubChem SID: 46508915; 160965896
• PubChem CID: 46936469

理论计算性质

JChem

• 质子受体: 0
• 质子供体: 0
• 摩尔折射率: 261.2276 cm^3
• 极化表面积: 479.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.73
• LOG S: -2.3
• 溶解度: 5.30e+00 g/l

详细说明

DrugBank - DB02724

Drug information: experimental