Geometry & MOs

Info

ID:

300499

PubChem CID:

121360321

Reduced:

ON3H19C33 (1)

Stoich.:

AB3C19D33 (1)

Weight, g/mol:

1248.586244

ΔHf, kcal/mol:

159.22

Dipole, Da:

6.18

IP(EA), eV:

 -8.36(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(1R,2S,3S,4R,5S)-3-[[4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexanecarbonyl]oxymethoxycarbonylamino]-2,4-dihydroxy-5-methylcyclohexyl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC5=C(C=C4)OC6=C5C=C(C=C6)N7C=CC8=C7C=CC(=C8)C#N

DOS

IR

Vibrations