Geometry & MOs

Info

ID:

296799

PubChem CID:

117593544

Reduced:

O15C61H68 (1)

Stoich.:

A15B61C68 (1)

Weight, g/mol:

944.419436

ΔHf, kcal/mol:

-520.29

Dipole, Da:

16.48

IP(EA), eV:

 -7.95(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-carboxyprop-2-enoyloxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid;5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Drug info:

PubChemData

Smile

CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C.CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)OC)C

DOS

IR

Vibrations