Geometry & MOs

Info

ID:

15959

PubChem CID:

456503

Reduced:

N10O18C55H90 (1)

Stoich.:

A10B18C55D90 (1)

Weight, g/mol:

1178.643456

ΔHf, kcal/mol:

-871.36

Dipole, Da:

8.55

IP(EA), eV:

 -8.97(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate

Drug info:

PubChemData

Smile

CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)OC(=O)NCCN(C)C)O)O)[C@@H](CC(=O)N)O)O)O)O

DOS

IR

Vibrations