Geometry & MOs

Info

ID:

375494

PubChem CID:

134213688

Reduced:

SN16O21C91H110 (1)

Stoich.:

AB16C21D91E110 (1)

Weight, g/mol:

1862.82256

ΔHf, kcal/mol:

-714.37

Dipole, Da:

24.48

IP(EA), eV:

 -7.13(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-15,18-bis(2-carboxyethyl)-27-(carboxymethyl)-9-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-33-pentyl-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid

Drug info:

PubChemData

Smile

CC(C)C[C@H]1C(=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)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)N1)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7)C)C(C)C)CC(=O)O)C)CCC(=O)O)C)CC8=CC=CC=C8)C)CC9=CC=CC=C9)C(=O)NCC(=O)N

DOS

IR

Vibrations