Geometry & MOs

Info

ID:

47527

PubChem CID:

10533886

Reduced:

FN3O7H56C60 (1)

Stoich.:

AB3C7D56E60 (1)

Weight, g/mol:

952.454199

ΔHf, kcal/mol:

-228.06

Dipole, Da:

2.14

IP(EA), eV:

 -9.43(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(3R,6S,9S,17S)-6-(2-amino-2-oxoethyl)-12,12-dihydroxy-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,13,16-hexaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)CNC(=O)[C@H]4[C@H](C5C6=CC=CC=C6C4C7=CC=CC=C57)C(=O)N[C@@H](CC8=CC=C(C=C8)F)C(=O)NC9=CC(=CC(=C9)C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1

DOS

IR

Vibrations