Geometry & MOs

Info

ID:

15790

PubChem CID:

450613

Reduced:

O13C38H68 (1)

Stoich.:

A13B38C68 (1)

Weight, g/mol:

731.477425

ΔHf, kcal/mol:

-689.94

Dipole, Da:

5.41

IP(EA), eV:

 -9.73(0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7S,9R,11R,12R,13S)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R)-3-hydroxy-6-methyl-4-(111C)propan-2-yloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

Drug info:

PubChemData

Smile

CCC1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H](C(C(C(C(=O)O1)C)O[C@H]2C[C@@]([C@H](C(O2)C)O)(C)OC)C)OC3[C@@H](C(CC(O3)C)C(C)[11CH3])O)(C)O)C)C)O)(C)O

DOS

IR

Vibrations