Geometry & MOs

Info

ID:

375512

PubChem CID:

134213760

Reduced:

SN16O20C93H116 (1)

Stoich.:

AB16C20D93E116 (1)

Weight, g/mol:

1744.832337

ΔHf, kcal/mol:

-674.06

Dipole, Da:

28.52

IP(EA), eV:

 -8.2(-1.68)

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-16,22-dibutyl-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-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(CC(=O)N[C@H](C(=O)N[C@H](C(=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](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)CC7=CC=C(C=C7)O)CC8=CC=C(C=C8)O)C)C(=C)C)CC(=O)O)C

DOS

IR

Vibrations