87745-28-6 (藓苔抑制素2,Bryostatin 2)

快速询单

结构式：

藓苔抑制素2MOL文件

CAS号：

87745-28-6

中文名称：

藓苔抑制素2

英文名称：

Bryostatin 2

分子式：

C₄₅H₆₆O₁₆

分子量：

862.995955944061

藓苔抑制素2(87745-28-6)名称与标识符

名称

中文别名：

藓苔抑制素2;化合物 T22617;

英文别名：

2,4-Octadienoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-ylester, (2E,4E)-;2,4-Octadienoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-...;2,4-Octadienoic acid,(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-b;Bryostatin 2;(+)-Bryostatin 2;(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-Tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-;BRYO 2;2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-(1R)-1-hydroxyethyl-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo21.3.1.13,7.111,15nonacos-8-en-12-yl est;7-O-Deacetylbryostatin 1;(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-Tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl-(2E,4E)-2,4-octadienoic acid ester;2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl ester, (2E,4E)-;AKOS025142065;PD069494;87745-28-6;DTXSID101316601;[(1S,3S,5E,8E,11S,12S,13E,17R,21R,23R,25S)-1,11,21,25-Tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;LIPGUSBNMQRYNL-WZYRAJGLSA-N;NSC339554;[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-((1R)-1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.13,7.111,15)nonacos-8-en-12-yl ester, (2E,4E)-;BCBcMAP01_000139;(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-((1R)-1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.1(3,7).1(11,15))nonacos-8-en-12-yl (2E,4E)-octa-2,4-dienoate;CHEBI:139177;methyl (2E)-2-[(1S,3S,7R,8E,11R,13E,15S,17R,21R,23R,25S)-12-[(2S,4E,6E)-1,3-dioxodeca-4,6-dien-2-yl]-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate;(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1(3,7).1(11,15)]nonacos-8-en-12-yl (2E,4E)-octa-2,4-dienoate;methyl (2E)-2-((1S,3S,7R,8E,11R,13E,15S,17R,21R,23R,25S)-12-((2S,4E,6E)-1,3-dioxodeca-4,6-dien-2-yl)-1,11,21,25-tetrahydroxy-17-((1R)-1-hydroxyethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-5-ylidene)acetate;CS-0029290;HY-108603;Bryostatin 1, 7-O-deacetyl-;NSC 339554;((1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-((1R)-1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-12-yl) (2E,4E)-octa-2,4-dienoate;SMP1_000026;LIPGUSBNMQRYNL-IZBIBDMISA-N;CHEMBL4549458;

标识符

InChIKey：

LIPGUSBNMQRYNL-IZBIBDMISA-N

Inchi：

1S/C45H66O16/c1-9-10-11-12-13-14-37(49)59-41-29(21-39(51)56-8)20-32-24-35(27(2)46)58-40(52)23-30(47)22-33-25-36(48)43(5,6)44(53,60-33)26-34-18-28(19-38(50)55-7)17-31(57-34)15-16-42(3,4)45(41,54)61-32/h11-16,19,21,27,30-36,41,46-48,53-54H,9-10,17-18,20,22-26H2,1-8H3/b12-11+,14-13+,16-15+,28-19+,29-21+/t27-,30-,31+,32+,33-,34+,35-,36+,41+,44+,45-/m1/s1

SMILES：

C(O[C@H]1/C(=C/C(OC)=O)/C[C@]2([H])O[C@@]1(O)C(C)(C)C=C[C@]1([H])O[C@@]([H])(C/C(=C/C(OC)=O)/C1)C[C@]1(O)O[C@@]([H])(C[C@H](O)C1(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@H](O)C)C2)(=O)/C=C/C=C/CCC |t:19|

藓苔抑制素2(87745-28-6)物化性质

实验特性

沸点 : 957.2±65.0 °C(Predicted)
溶解度 : 溶于乙醇
酸度系数(pKa) : 11.11±0.70(Predicted)
密度 : 1.28±0.1 g/cm3(Predicted)

计算特性

精确分子量 : 862.43508601g/mol
氢键供体数量 : 5
氢键受体数量 : 16
可旋转化学键数量 : 11
同位素质量 : 862.43508601g/mol
重原子数量 : 61
复杂度 : 1710
同位素原子数量 : 0
确定原子立构中心数量 : 9
不确定原子立构中心数量 : 2
确定化学键立构中心数量 : 5
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 3.4
拓扑分子极性表面积 : 234Å²

藓苔抑制素2(87745-28-6)安全信息

危险品运输编号： NONH for all modes of transport
储存条件： −20°C

藓苔抑制素2(87745-28-6)推荐厂家更多厂家(3)

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