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Casrn : 7149-67-9

MolName : (11|A,14xi)-3,20-dioxopregn-4-en-11-yl 4-{[2-(1h-imidazol-5-yl)ethyl]amino}-4-oxobutanoate

MolecularFormula : C30H41N3O5

Smiles : C[C@](C[C@H]1OC(CCC(NCCc2cnc[nH]2)=O)=O)(C(CC2)[C@H](CC3)[C@H]1[C@@](C)(CC1)C3=CC1=O)[C@H]2C(C)=O

InChI : InChI=1S/C30H41N3O5/c1-18(34)23-6-7-24-22-5-4-19-14-21(35)10-12-29(19,2)28(22)25(15-30(23,24)3)38-27(37)9-8-26(36)32-13-11-20-16-31-17-33-20/h14,16-17,22-25,28H,4-13,15H2,1-3H3,(H,31,33)(H,32,36)/t22-,23+,24?,25-,28-,29+,30-/m1/s1

InChIK : VNERKJGHSVUODX-BNSLWOEQSA-N

CanonicalSyTyLFy : 92cf20b461f83ff4

TotalMolweight : 523.672

Molweight : 523.672

MonoisotopicMass : 523.304622

CLogP : 3.3001

CLogS : -4.834

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 396.22

Relative PSA : 0.2488

PolarSurfaceArea : 118.22

Druglikeness : 1.9021

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.47368

Molecula Flexibility : 0.38757

Molecular Complexity : 0.97768

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 7

Rotatable Bond : 9

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 22

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon : unknown chirality