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112848-47-2 分子结构
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(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47-chloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

ChemBase编号:179759
分子式:C73H89ClN10O26
平均质量:1557.99216
单一同位素质量:1556.5638007
SMILES和InChIs

SMILES:
[C@@H]12NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](c4cc(c(Oc5c(c(Oc6ccc([C@H]2O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(N)C)cc6)cc3c5)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(N)C)cc4)Cl)O)CC(=O)N)c2cc(c3c([C@H](NC1=O)C(=O)O)cc(cc3O)O)c(cc2)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2c3Oc4ccc(cc4)[C@@H](O[C@@H]4O[C@@H](C)[C@@H]([C@@](C4)(C)N)O)[C@@H]4NC(=O)[C@H](NC(=O)[C@H]5c(c3)cc2Oc2ccc(cc2Cl)[C@@H](O)[C@H](C(=O)N[C@H](C(=O)N5)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)c2ccc(c(c2)c2c([C@H](NC4=O)C(=O)O)cc(cc2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)N)O
InChI:
InChI=1S/C73H89ClN10O26/c1-27(2)16-39(78-7)64(95)83-54-56(90)32-11-15-43(38(74)18-32)106-45-20-33-19-44(60(45)110-71-61(58(92)57(91)46(26-85)107-71)109-49-25-73(6,77)63(94)29(4)104-49)105-35-12-8-30(9-13-35)59(108-48-24-72(5,76)62(93)28(3)103-48)55-69(100)82-53(70(101)102)37-21-34(86)22-42(88)50(37)36-17-31(10-14-41(36)87)51(66(97)84-55)81-67(98)52(33)80-65(96)40(23-47(75)89)79-68(54)99/h8-15,17-22,27-29,39-40,46,48-49,51-59,61-63,71,78,85-88,90-94H,16,23-26,76-77H2,1-7H3,(H2,75,89)(H,79,99)(H,80,96)(H,81,98)(H,82,100)(H,83,95)(H,84,97)(H,101,102)/t28-,29-,39+,40-,46+,48-,49-,51?,52+,53-,54+,55?,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1
InChIKey:
UECIPBUIMXSXEI-RNWFWEKMSA-N

引用这个纪录

CBID:179759 http://www.chembase.cn/molecule-179759.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47-chloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
IUPAC传统名
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47-chloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
别名
Orienticin C
CAS号
112848-47-2
PubChem SID
164235669
PubChem CID
122131

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
InterBioScreen
Bio-0300 external link 加入购物车 请登录
数据来源 数据ID
PubChem 122131 external link

理论计算性质

理论计算性质

JChem
Acid pKa 2.8319132  质子受体 27 
质子供体 20  LogD (pH = 5.5) -9.657688 
LogD (pH = 7.4) -7.261977  Log P -5.347076 
摩尔折射率 377.4583 cm3 极化性 151.9218 Å3
极化表面积 574.97 Å2 可自由旋转的化学键 15 
里宾斯基五规则 false 

分子性质

分子性质

产品相关信息 生物活性(PubChem)
生物来源
Isol. from Actinomycete no. INA 238 and Nocardia orientalis expand 查看数据来源
应用领域
Antibiotic expand 查看数据来源

详细说明

详细说明

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Tsuji, N. et al., J. Antibiot., 1988, 41, 819; 1506, (isol, struct)
  • Nagarajan, R. et al., J. Antibiot., 1989, 42, 1438, (struct)
  • Nagarajan, R. et al., J.O.C., 1989, 54, 983
  • Skelton, N.J. et al., J.C.S. Perkin 1, 1990, 77, (pmr, ms)
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专利

专利

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