Geometry & MOs

Info

ID:

375521

PubChem CID:

134213790

Reduced:

SN16O20C89H114 (1)

Stoich.:

AB16C20D89E114 (1)

Weight, g/mol:

1850.839397

ΔHf, kcal/mol:

-700.47

Dipole, Da:

16.84

IP(EA), eV:

 -8.3(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-35-(1,3-benzothiazol-2-ylmethyl)-5,8-dibenzyl-11-butyl-26-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-23-(2-phenylethyl)-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N(C(C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CC2=CC=CC=C2)C)CC3=CC=CC=C3)C(=O)NCC(=O)N)CC(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)C)CCC(=O)O)CC7=CC=CC=C7)C)C(=C)C)CC(=O)O)C

DOS

IR

Vibrations