Geometry & MOs

Info

ID:

32258

PubChem CID:

6436223

Reduced:

O9C35H58 (1)

Stoich.:

A9B35C58 (1)

Weight, g/mol:

726.2735

ΔHf, kcal/mol:

-433.56

Dipole, Da:

8.64

IP(EA), eV:

 -9.08(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C

DOS

IR

Vibrations