Geometry & MOs

Info

ID:

375534

PubChem CID:

134213850

Reduced:

FSO18N24C92H129 (1)

Stoich.:

ABC18D24E92F129 (1)

Weight, g/mol:

1938.005551

ΔHf, kcal/mol:

-399.68

Dipole, Da:

7.31

IP(EA), eV:

 -7.13(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-36-butyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-33-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=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)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCCC3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)CC(C)C)CC8=CN=CN8)CC(=O)N)C)C)CCC9=CC(=CC=C9)F)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations