Structural Complex
Chemical ID: OQ5
IUPAC Name: 20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C41 H76 N4 O12
Molecular weight: 817.062
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 5
Rotatable Bonds: 44
Heavy Atoms: 57
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C41H76N4O12/c1-3-45(4-2)39(49)34-57-32-30-55-28-26-43-38(48)33-56-31-29-54-27-25-42-36(46)24-23-35(41(52)53)44-37(47)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-40(50)51/h35H,3-34H2,1-2H3,(H,42,46)(H,43,48)(H,44,47)(H,50,51)(H,52,53)/t35-/m0/s1
InChIKey InChI 1.03 WDVDVVCOWIIDFM-DHUJRADRSA-N
SMILES_CANONICAL CACTVS 3.385 CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O
SMILES CACTVS 3.385 CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 155294467
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