Geometry & MOs

Info

ID:

11597

PubChem CID:

118089

Reduced:

NO12C41H67 (1)

Stoich.:

AB12C41D67 (1)

Weight, g/mol:

765.466327

ΔHf, kcal/mol:

-594.42

Dipole, Da:

3.88

IP(EA), eV:

 -9.35(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,6R)-6-[[(1R,5R,6R,8R,11R,17R)-5-[(2R,4R,5S,6S)-5,6-dihydroxy-2,4-dimethyl-7-oxononyl]-1-hydroxy-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate

Drug info:

PubChemData

Smile

CCC(=O)[C@H]([C@H]([C@H](C)C[C@@H](C)C[C@@H]1[C@@H](C[C@H](C=C[C@@H](CCCC=C([C@@H]2C(=CC[C@@](O2)(CC(=O)O1)O)C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O)OC(=O)N)C)C)O)O

DOS

IR

Vibrations