Geometry & MOs

Info

ID:

161287

PubChem CID:

57391259

Reduced:

O3C20H28 (1)

Stoich.:

A3B20C28 (1)

Weight, g/mol:

692.258125

ΔHf, kcal/mol:

-74.18

Dipole, Da:

3.49

IP(EA), eV:

 -8.31(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(Z)-[7-[(8Z)-8-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CC1=C([C@]2(CC[C@H](C([C@@H]2CC1=O)(C)C)O)C)CCC3=COC=C3

DOS

IR

Vibrations