Geometry & MOs

Info

ID:

328414

PubChem CID:

126722946

Reduced:

SN7O15C55H79 (1)

Stoich.:

AB7C15D55E79 (1)

Weight, g/mol:

1099.41133

ΔHf, kcal/mol:

-580.04

Dipole, Da:

15.39

IP(EA), eV:

 -8.1(-2.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R)-N-[(7R,8R,9E,17S,20R,21S,24R,29S,32R)-29-benzyl-8-(bromomethyl)-24-[(2S)-butan-2-yl]-8-hydroxy-32-[(1R)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide

Drug info:

PubChemData

Smile

CCCCSC[C@]1(/C=C/C(=O)NCC(=O)OC[C@H]2C(=O)O[C@@H]([C@@H](C(=O)N[C@@H](C(=O)NC(C3=CC=C(C=C3)O[C@@H]1C)C(=O)N([C@H](C(=O)N[C@@H](C(=O)N2)[C@@H](C)O)CC4=CC=CC=C4)C)[C@@H](C)CC)NC(=O)[C@H](C)[C@@H](C(C)C)O)C)O

DOS

IR

Vibrations