Geometry & MOs

Info

ID:

382634

PubChem CID:

134973906

Reduced:

SO13C45H60 (1)

Stoich.:

AB13C45D60 (1)

Weight, g/mol:

840.375463

ΔHf, kcal/mol:

-367.52

Dipole, Da:

1.31

IP(EA), eV:

 -8.74(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5S,6R,7E,11E,13S,16S,17S,18S,20S,21R,22S)-3-(dimethoxymethyl)-9-hydroxy-27-methoxy-5,17-bis(methoxymethoxy)-8,12,18,20,22-pentamethyl-10-phenylsulfanylperoxy-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,24(27)-pentaene-23,25-dione

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]([C@@H](C=C2)/C(=C/COOSC3=CC=CC=C3)/C)(C)C(=O)C4=C([C@@]5(CC(=C[C@@H]([C@H]5/C=C(\C)/C=O)OCOC)C(OC)OC)OC4=O)OC)OCOC)C

DOS

IR

Vibrations