Geometry & MOs

Info

ID:

7425

PubChem CID:

72535

Reduced:

N10O12C57H96 (1)

Stoich.:

A10B12C57D96 (1)

Weight, g/mol:

1112.720919

ΔHf, kcal/mol:

-613.07

Dipole, Da:

4.53

IP(EA), eV:

 -9.06(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3R,6S,9R,11R,15S,18S,19R,25R,28S)-6,15,25-tri(butan-2-yl)-4,11,19,26-tetramethyl-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC(C)[C@H]1C(=O)N([C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@@H](C(=O)NCC(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@@H]3C(=O)N1)C)C(C)CC)N(C)C(=O)C4C[C@H](CN4C(=O)[C@H](C(C)C)N(C)C(=O)C)C)C)C(C)CC)C)C(C)C)C

DOS

IR

Vibrations