Geometry & MOs

Info

ID:

449933

PubChem CID:

135302684

Reduced:

N3O6C46H71 (1)

Stoich.:

A3B6C46D71 (1)

Weight, g/mol:

647.240655

ΔHf, kcal/mol:

-325.96

Dipole, Da:

8.88

IP(EA), eV:

 -8.92(0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R)-1-(6-aminohexanoyl)-5-[[butoxy(hydroxy)phosphoryl]oxymethyl]pyrrolidin-3-yl] [(4R)-4-hydroxy-1-(4-sulfanylbutanoyl)pyrrolidin-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCCCCC(=O)N/N=C(/C)\C5=CC=C(C=C5)OCCCC(=O)O)C)C

DOS

IR

Vibrations