Geometry & MOs

Info

ID:

52723

PubChem CID:

12015777

Reduced:

N2O13C38H60 (1)

Stoich.:

A2B13C38D60 (1)

Weight, g/mol:

820.508526

ΔHf, kcal/mol:

-534.81

Dipole, Da:

5.04

IP(EA), eV:

 -8.84(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-4-(oxan-2-yloxy)-2-oxo-10-phenylmethoxyimino-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC2=CC=C(C=C2)[N+](=O)[O-])C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations