1-N,9-N-bis[(6S,9R,10S,13R,18aS)-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-6-methyl-3-oxophenoxazine-1,9-dica...

基本信息

化学结构

分子式

C₆₇H₉₈N₁₂O₂₂

分子量

1423.56222

精确质量

1422.69186284

电荷

InChI

InChI=1S/C61H84N12O16.C6H14O6/c1-27(2)43-58(83)72-22-16-18-35(72)56(81)68(12)25-39(75)70(14)49(29(5)6)60(85)87-32(10)45(54(79)64-43)66-52(77)34-21-20-31(9)51-47(34)63-48-38(89-51)24-37(74)42(62)41(48)53(78)67-46-33(11)88-61(86)50(30(7)8)71(15)40(76)26-69(13)57(82)36-19-17-23-73(36)59(84)44(28(3)4)65-55(46)80;7-1-3(9)5(11)6(12)4(10)2-8/h20-21,24,27-30,32-33,35-36,43-46,49-50H,16-19,22-23,25-26,62H2,1-15H3,(H,64,79)(H,65,80)(H,66,77)(H,67,78);3-12H,1-2H2/t32-,33-,35+,36+,43-,44-,45+,46+,49+,50+;3-,4-,5-,6-/m11/s1

InChIKey

AURFRHZIDSMTRK-CSXPNASWSA-N

Canonic Smiles

O=C1N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@@H]([C@@H]1NC(=O)c1c2nc3c(ccc(c3oc2cc(=O)c1N)C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]2N(C(=O)[C@H](NC1=O)C(C)C)CCC2)C)C)C(C)C)C.OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

Isomeric Smiles

Cc1ccc(c2c1oc1cc(=O)c(c(c1n2)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)[C@H](NC1=O)C(C)C)C)C)C(C)C)C)N)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)[C@H](NC1=O)C(C)C)C)C)C(C)C)C.C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O

计算属性

JChem

Acid pKa

10.501095

质子受体

质子供体

LogD (pH = 5.5)

-0.4924378

LogD (pH = 7.4)

-0.49273777

Log P

-0.49243295

摩尔折射率

321.8145

极化性

123.04461

极化表面积

355.54

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC传统名

1-N,9-N-bis[(6S,9R,10S,13R,18aS)-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-6-methyl-3-oxophenoxazine-1,9-dicarboxamide; mannitol

IUPAC标准名

(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol; 1-N,9-N-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-6-methyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

别名

Actinomycin D–Mannitol

名称和标识

数据登录号

MDL号

MFCD00216815

PubChem CID

71308593

PubChem SID

162227036

数据登录号

化合物性质

理化性质

外观

lyophilized powder

溶解度

H2O: soluble20 mg/mL

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Sigma Aldrich

A5156

Components
1 mg actinomycin D and 49 mg mannitol per vial
Biochem/physiol Actions
An antineoplastic antibiotic that inhibits cell proliferation by forming a stable complex with DNA and blocking the movement of RNA polymerase which interferes with DNA-dependent RNA synthesis. Induces apoptosis. Potent antitumor agent. For cell culture applications, actinomycin D is used as a selection agent and is used in banding techniques to differentiate between different regions of chromosomes.
An antineoplastic antibiotic that inhibits cell proliferation by forming a stable complex with DNA and blocking the movement of RNA polymerase which interferes with DNA-dependent RNA synthesis. Induces apoptosis. Potent antitumor agent. For cell culture applications, actinomycin D is used as a selection agent and in banding techniques to differentiate between different regions of chromosomes.Actinomycin D is an antineoplastic antibiotic that inhibits cell proliferation by forming a stable complex with DNA and blocking the movement of RNA polymerase which interferes with DNA-dependent RNA synthesis. Induces apoptosis. Potent antitumor agent.
Application
Actinomycin D is used as a selection agent and is used in banding techniques to differentiate between different regions of chromosomes. Actinomycin induces apoptosis and is used as a potent antitumor agent 1.

描述信息

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生物活性

PubChem BioAssay

生物活性