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Casrn : 100007-57-6

MolName : Enterotoxin, vibrio mimicus

MolecularFormula : C72H113N19O24S6

Smiles : [C@@H](N)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CC(C)C)CS)CC1=CC=CC=C1)CS)CCC2)CC(=O)N)CS)CS)[C@@H](C)CC)CCC(=O)O)CS)CS)CC(=O)O)[C@@H](C)CC

InChI : InChI=1S/C72H113N19O24S6/c1-8-33(5)55(75)69(111)82-40(24-54(97)98)61(103)86-47(30-120)66(108)87-45(28-118)63(105)79-37(17-18-53(95)96)59(101)90-56(34(6)9-2)70(112)89-48(31-121)67(109)88-46(29-119)65(107)83-41(22-50(73)92)71(113)91-19-13-16-49(91)68(110)77

InChIK : MYTWXYLBLUEQKJ-RAALKQJNSA-N

CanonicalSyTyLFy : fd095b49e9ab1130

TotalMolweight : 1821.19

Molweight : 1821.19

MonoisotopicMass : 1819.65301

CLogP : -10.855

CLogS : -8.951

H Acceptors : 43

H Donors : 21

TotalSurfaceArea : 1339.2

Relative PSA : 0.50033

PolarSurfaceArea : 913.71

Druglikeness : -13.821

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.45455

Molecula Flexibility : 0.65567

Molecular Complexity : 1.0077

Fragments : 1

Non HAtoms : 121

NonCHAtoms : 49

Electronegative Atoms : 49

StereoCenters : 18

Rotatable Bond : 55

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 55

Symmetricatoms : 3

Amides : 18

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 3

StereoCon : this enantiomer