Geometry & MOs

Info

ID:

375531

PubChem CID:

134213837

Reduced:

SN22O22C91H128 (1)

Stoich.:

AB22C22D91E128 (1)

Weight, g/mol:

1841.965082

ΔHf, kcal/mol:

-906.06

Dipole, Da:

10.95

IP(EA), eV:

 -8.54(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-36-butyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-33-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

Drug info:

PubChemData

Smile

CCCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CSCC)C(=O)NCC(=O)N)N(C)C(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC8=CC=C(C=C8)O)NC=O)O

DOS

IR

Vibrations