Geometry & MOs

Info

ID:

375513

PubChem CID:

134213765

Reduced:

SN16O19C89H116 (1)

Stoich.:

AB16C19D89E116 (1)

Weight, g/mol:

1785.768357

ΔHf, kcal/mol:

-745.53

Dipole, Da:

9.47

IP(EA), eV:

 -7.87(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-7-propan-2-yl-22-(1,3-thiazol-4-ylmethyl)-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N([C@H](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]2CC3=C(C=C(C=C3)O)N(C2=O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N1)C(=O)NCC(=O)N)CC(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7)C)C(C)C)CC(=O)O)C)CCCC)C)CC8=CC=CC=C8)C

DOS

IR

Vibrations