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Casrn : 61990-92-9

MolName : Benpenolisin

MolecularFormula : K.K.K.K.K.K.K.K.K.K.K.K.C66H89N12O16S3

Smiles : CC1(C)S[C@H]([C@@H](C(NCCCC[C@@H](C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(O)=O)=O)=O)N)=O)NC(Cc2ccccc2)=O)N[C@H]1C([O-])=O.[K+].[K+].[K+].[K+].

InChI : InChI=1S/C66H92N12O16S3.12K/c1-64(2)49(61(89)90)76-57(95-64)46(73-43(79)34-37-22-10-7-11-23-37)54(84)68-31-19-16-28-40(67)52(82)71-41(29-17-20-32-69-55(85)47(58-77-50(62(91)92)65(3,4)96-58)74-44(80)35-38-24-12-8-13-25-38)53(83)72-42(60(87)88)30-18-21-33-7

InChIK : VQJINYQKOVHTBV-HOTAEHSWSA-K

CanonicalSyTyLFy : 5de5d5a2e2b8e82a

TotalMolweight : 1871.87

Molweight : 1402.7

MonoisotopicMass : 1401.56816

CLogP : -11.297

CLogS : -7.188

H Acceptors : 28

H Donors : 13

TotalSurfaceArea : 1042.5

Relative PSA : 0.38967

PolarSurfaceArea : 528.5

Druglikeness : -14.212

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.36082

Molecula Flexibility : 0.53266

Molecular Complexity : 0.99568

Fragments : 13

Non HAtoms : 97

NonCHAtoms : 31

Electronegative Atoms : 31

StereoCenters : 12

Rotatable Bond : 38

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 47

Symmetricatoms : 9

Amides : 8

Amines : 1

AlkylAmines : 1

BasicNitrogens : 4

AcidicOxygens : 4

StereoCon : this enantiomer