Geometry & MOs

Info

ID:

375498

PubChem CID:

134213699

Reduced:

SN16O20C93H116 (1)

Stoich.:

AB16C20D93E116 (1)

Weight, g/mol:

1781.827586

ΔHf, kcal/mol:

-660.27

Dipole, Da:

40.61

IP(EA), eV:

 -8.18(-2.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-23-(pyridin-3-ylmethyl)-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@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)N[C@H](C(=O)N([C@H](C(=O)N1C)CC4=CC=CC=C4)C)CC5=CC(=CC=C5)OC)C(=O)NCC(=O)N)CC(C)C)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CC9=CC=CC=C9)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations