Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

Casrn : 17499-98-8

MolName : Magnesium, [(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-.kappa.N23,.kappa.N24,.kappa.N25,.kappa.N26]-, (SP-4-2)-

MolecularFormula : Mg.C55H74N4O6

Smiles : CC[C@H]([C@@H](C)C(/C=C(/C(C(C)=O)=C1C)\[N-]/C1=C\C([C@@H](C)[C@@H]1CCC(OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O)=[N-]/C1=C1/[C@@H](C(OC)=O)C2=O)=[N-]3)/C3=C/c3c(C)c2c1[n-]3.[Mg+4]

InChI : InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,

InChIK : VGPSTWRXQDUFCV-YBHCHIBWSA-M

CanonicalSyTyLFy : bfb77758f02b9db4

TotalMolweight : 911.52

Molweight : 887.215

MonoisotopicMass : 886.560836

CLogP : 9.2139

CLogS : -10.812

H Acceptors : 10

TotalSurfaceArea : 665.94

Relative PSA : 0.10836

PolarSurfaceArea : 86.74

Druglikeness : -9.3949

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.47692

Molecula Flexibility : 0.46898

Molecular Complexity : 1.0664

Fragments : 2

Non HAtoms : 65

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 7

Rotatable Bond : 22

Rings Closures : 6

Small Rings : 5

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 35

Symmetricatoms : 1

Aromatic Nitrogens : 1

BasicNitrogens : 2

StereoCon : this enantiomer