Geometry & MOs

Info

ID:

375520

PubChem CID:

134213779

Reduced:

SN16O19C94H120 (1)

Stoich.:

AB16C19D94E120 (1)

Weight, g/mol:

1758.811601

ΔHf, kcal/mol:

-650.17

Dipole, Da:

5.91

IP(EA), eV:

 -8.3(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3R,6S,9S,12S,18S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-prop-1-en-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-18-yl]propanoic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=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)N([C@H](C(=O)N(CC(=O)N[C@H](C(=O)N1)CC(=O)O)C)CCCC)C)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=CC=C8)C

DOS

IR

Vibrations