Geometry & MOs

Info

ID:

32268

PubChem CID:

6436258

Reduced:

N3O10C38H55 (1)

Stoich.:

A3B10C38D55 (1)

Weight, g/mol:

1056.638537

ΔHf, kcal/mol:

-362.51

Dipole, Da:

2.07

IP(EA), eV:

 -9.22(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[(2R,3S,5R)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34S,35S,37R,39S,41R)-17,34-dihydroxy-11-[(E,4R)-5-hydroxy-2,4-dimethylpent-2-enyl]-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid

Drug info:

PubChemData

Smile

CC1C(=O)N(C2(C1(C(CC(C)C(/C=C/C=C/CNC(=O)C(C)(C)C(/C(=C/C=C/C=C/CC3=CN=C(O3)C)/C)O)O)OC)O)C(OC2=O)COC)C

DOS

IR

Vibrations