Geometry & MOs

Info

ID:

45256

PubChem CID:

10510211

Reduced:

N8O11C54H68 (1)

Stoich.:

A8B11C54D68 (1)

Weight, g/mol:

1004.579399

ΔHf, kcal/mol:

-391.56

Dipole, Da:

9.27

IP(EA), eV:

 -9.23(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[(3R,6S,9R,16S,17S,20R,23R)-7-hydroxy-20-[(1S)-1-hydroxyethyl]-4,6-dimethyl-3-(2-methylpropyl)-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]propanamide

Drug info:

PubChemData

Smile

CC(C)(C)OC[C@H]1C(=O)N(CC(=O)N2CCN(CC(=O)N3CCN(CC(=O)N1)C(=O)[C@@H]3CC(=O)OC(C)(C)C)C(=O)[C@@H]2CC4=CN(C=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CC(OC)OC

DOS

IR

Vibrations