Geometry & MOs

Info

ID:

296845

PubChem CID:

117596300

Reduced:

NSO23C73H115 (1)

Stoich.:

ABC23D73E115 (1)

Weight, g/mol:

635.175123

ΔHf, kcal/mol:

-1093.96

Dipole, Da:

15.58

IP(EA), eV:

 -8.82(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one;3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O.CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C4=CC=CC=C4

DOS

IR

Vibrations