17-Dmag

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Macrolactams

Organic compounds

Phenylpropanoids and polyketides

Macrolactams

Calculated Property

kind Value Source
logP 1.84 ALOGPS
logS -4.5 ALOGPS
Water Solubility 2.11e-02 g/l ALOGPS
logP 1.85 ChemAxon
IUPAC Name (4Z,6Z,8R,9R,10Z,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate ChemAxon
Traditional IUPAC Name 17-dmag ChemAxon
Molecular Weight 616.7455 ChemAxon
Monoisotopic Weight 616.347214532 ChemAxon
SMILES CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=C/C=C[C@@H](OC)[C@H](OC(N)=O)C(C)=C/[C@@H](C)[C@H]1O)C2=O ChemAxon
Molecular Formula C32H48N4O8 ChemAxon
InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1 ChemAxon
InChIKey InChIKey=KUFRQPKVAWMTJO-QSTRRNJOSA-N ChemAxon
Polar Surface Area (PSA) 169.52 ChemAxon
Refractivity 172.38 ChemAxon
Polarizability 66.01 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 9 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 12.78 ChemAxon
pKa (strongest basic) 7.31 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Heat shock protein HSP 90-alpha : in Human