Geometry & MOs

Info

ID:

13829

PubChem CID:

399180

Reduced:

O10C37H58 (1)

Stoich.:

A10B37C58 (1)

Weight, g/mol:

662.402998

ΔHf, kcal/mol:

-464.06

Dipole, Da:

5.04

IP(EA), eV:

 -9.64(0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate

Drug info:

PubChemData

Smile

C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45C3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O

DOS

IR

Vibrations