Geometry & MOs

Info

ID:

326980

PubChem CID:

126688790

Reduced:

SN2O7C26H36 (2)

Stoich.:

AB2C7D26E36 (2)

Weight, g/mol:

1082.630372

ΔHf, kcal/mol:

-537.24

Dipole, Da:

7.89

IP(EA), eV:

 -8.18(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-6-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-[(5-amino-5-carboxypentyl)carbamoylamino]propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]hexanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CCNC(=O)NCCS(=O)(=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)CCNC(=O)NCCS(=O)(=O)O)C)C)C

DOS

IR

Vibrations