Geometry & MOs

Info

ID:

47202

PubChem CID:

10530615

Reduced:

ClN5O5C27H36 (1)

Stoich.:

AB5C5D27E36 (1)

Weight, g/mol:

546.294116

ΔHf, kcal/mol:

-211.93

Dipole, Da:

1.78

IP(EA), eV:

 -9.14(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H](N(CCN1C(=O)N2CC3=C(N=CN3C4=C2C=C(C=C4)Cl)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C

DOS

IR

Vibrations