Geometry & MOs

Info

ID:

375501

PubChem CID:

134213709

Reduced:

SN16O20C95H120 (1)

Stoich.:

AB16C20D95E120 (1)

Weight, g/mol:

1812.777714

ΔHf, kcal/mol:

-661.15

Dipole, Da:

40.02

IP(EA), eV:

 -6.79(-2.87)

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-22-[(4-chlorophenyl)methyl]-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)N2C[C@@H](C[C@@H]2C(=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(C(=O)N1C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(=O)NCC(=O)N)CC(C)C)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)C)CC8=CC=C(C=C8)O)CC9=CC=CC=C9)C)C(C)C)CC(=O)O)O

DOS

IR

Vibrations