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79217-60-0 分子结构
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30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

ChemBase编号:72716
分子式:C62H111N11O12
平均质量:1202.61124
单一同位素质量:1201.84136805
SMILES和InChIs

SMILES:
C1(N(C)C(=O)C(NC(=O)C(NC(=O)C(CC(C)C)N(C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(CC)NC(=O)C(N(C(=O)C(N(C(=O)C(N(C)C1=O)CC(C)C)C)C(C)C)C)[C@@H]([C@@H](C/C=C/C)C)O)C(C)C)C)C)C)CC(C)C
Canonical SMILES:
C/C=C/C[C@H]([C@H](C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
InChI:
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1
InChIKey:
PMATZTZNYRCHOR-KMSBSJHKSA-N

引用这个纪录

CBID:72716 http://www.chembase.cn/molecule-72716.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
30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
IUPAC传统名
cyclosporine
别名
Sandimmune
Neoral
Gengraf
Restasis
Cyclosporine
CAS号
79217-60-0
PubChem SID
162037637
PubChem CID
6435893

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
Selleck Chemicals
S1514 external link 加入购物车 请登录
数据来源 数据ID
PubChem 6435893 external link

理论计算性质

理论计算性质

JChem
Acid pKa 11.825702  质子受体 12 
质子供体 LogD (pH = 5.5) 3.6381571 
LogD (pH = 7.4) 3.6381428  Log P 3.6381574 
摩尔折射率 327.1417 cm3 极化性 127.97144 Å3
极化表面积 278.8 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

安全信息 产品相关信息 生物活性(PubChem)
保存条件
-20°C expand 查看数据来源
成盐信息
Free Base expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S1514 external link
Research Area: Immunology
Biological Activity:
Cyclosporine (Neoral) is an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient’s immune system, and therefore the risk of organ rejection. Cyclosporine is thought to bind to the cytosolic protein cyclophilin (immunophilin) of immunocompetent lymphocytes, especially T-lymphocytes. This complex of cyclosporine and cyclophilin inhibits calcineurin, which, under normal circumstances, is responsible for activating the transcription of interleukin 2.

参考文献

参考文献

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专利

专利

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