Geometry & MOs

Info

ID:

11683

PubChem CID:

119147

Reduced:

O16C45H66 (1)

Stoich.:

A16B45C66 (1)

Weight, g/mol:

862.435086

ΔHf, kcal/mol:

-666.29

Dipole, Da:

6.12

IP(EA), eV:

 -8.99(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3S,7R,11S,12S,15S,17R,21R,23R,25S)-1,11,21,25-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octa-2,4-dienoate

Drug info:

PubChemData

Smile

CCCC=CC=CC(=O)O[C@H]1C(=CC(=O)OC)C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4CC(=CC(=O)OC)C[C@@H](O4)C=CC([C@@]1(O2)O)(C)C)O)(C)C)O)O)[C@@H](C)O

DOS

IR

Vibrations