Geometry & MOs

Info

ID:

47619

PubChem CID:

10534535

Reduced:

PN3Si3O17C73H126 (1)

Stoich.:

AB3C3D17E73F126 (1)

Weight, g/mol:

1434.517157

ΔHf, kcal/mol:

-960.31

Dipole, Da:

15.96

IP(EA), eV:

 -8.42(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (4S,5S)-3-(4-tert-butylphenyl)-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]-4,5-dihydro-1,2-oxazole-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@H]([C@@H](C)C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)OP(=O)(OCC3=CC=C(C=C3)OC)OCC4=CC=C(C=C4)OC)(C)C)O[C@H]1C/C=C/C5=COC(=N5)CCCNC(=O)[C@@H]([C@H]([C@H](COC)N(C)C)O)O)O[Si](C)(C)C(C)(C)C

DOS

IR

Vibrations