Geometry & MOs

Info

ID:

215329

PubChem CID:

85084555

Reduced:

N6O9C44H58 (1)

Stoich.:

A6B9C44D58 (1)

Weight, g/mol:

814.507857

ΔHf, kcal/mol:

-361.28

Dipole, Da:

10.68

IP(EA), eV:

 -9.09(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-hydroxy-6-[1-[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-4-methoxy-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]acetic acid

Drug info:

PubChemData

Smile

CC(=C(C(=O)O)NC(=O)C1C(CCN1C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C2=CC(=C(C=C2)OCCCN)C3=C(C=NC4=CC=CC=C43)C(=C)C)(C)O)C

DOS

IR

Vibrations