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Alisporivir

ChemSpider ID: 9688467
Molecular Formula: C₆₃H₁₁₃N₁₁O₁₂
Average mass: 1216.637817 Da
Monoisotopic mass: 1215.857056 Da
Systematic name

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-Diethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,27,28-nonamethyl-1,4,7,10,13,16,19,22 ,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES and InChIs

SMILES:

O=C1N[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(=O)N(CC)[C@H]1C(C)C)C)CC)[C@H](O)[C@H](C)C/C=C/C)C)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C Copied

Std. InChI:

InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1 Copied

Std. InChIKey:

OLROWHGDTNFZBH-XEMWPYQTSA-N Copied
Cite this record
CSID:9688467, http://www.chemspider.com/Chemical-Structure.9688467.html (accessed 07:17, Jun 20, 2013) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Alisporivir [Wiki] [INN]

DEB025

Debio 025

UNIL-025

254435-95-5 [RN]

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Click to predict properties on the Chemicalize site

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