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

Casrn : 82978-03-8

MolName : (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-{[tert-Butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate

MolecularFormula : C30H50O5Si

Smiles : CC[C@@H](C)C(O[C@@H]1[C@H]([C@@H](CC[C@H](C[C@H](C2)O[Si](C)(C)C(C)(C)C)OC2=O)[C@@H](C)C=C2)C2=C[C@H](C)C1)=O

InChI : InChI=1S/C30H50O5Si/c1-10-20(3)29(32)34-26-16-19(2)15-22-12-11-21(4)25(28(22)26)14-13-23-17-24(18-27(31)33-23)35-36(8,9)30(5,6)7/h11-12,15,19-21,23-26,28H,10,13-14,16-18H2,1-9H3/t19-,20-,21+,23+,24-,25+,26+,28+/m1/s1

InChIK : YZUJIMXHROAZNZ-IBSQDZCZSA-N

CanonicalSyTyLFy : 4d62da32dc36c4ee

TotalMolweight : 518.808

Molweight : 518.808

MonoisotopicMass : 518.342752

CLogP : 6.8291

CLogS : -5.3

H Acceptors : 5

TotalSurfaceArea : 406.52

Relative PSA : 0.13795

PolarSurfaceArea : 61.83

Druglikeness : -78.847

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.47222

Molecula Flexibility : 0.47393

Molecular Complexity : 0.88866

Fragments : 1

Non HAtoms : 36

NonCHAtoms : 6

Electronegative Atoms : 5

StereoCenters : 8

Rotatable Bond : 10

Rings Closures : 3

Small Rings : 3

Sp3Atoms : 27

Symmetricatoms : 3

StereoCon : this enantiomer