Geometry & MOs

Info

ID:

297339

PubChem CID:

117615362

Reduced:

ClS2O17N23C93H130 (1)

Stoich.:

AB2C17D23E93F130 (1)

Weight, g/mol:

1862.940265

ΔHf, kcal/mol:

-434.86

Dipole, Da:

10.18

IP(EA), eV:

 -8.14(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S,7S,13S,16S,19S,25S,28S,31S,34S,37S,40S,43R)-N,7-bis(2-amino-2-oxoethyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-16-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-3,4,21,33,36-pentamethyl-19-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,47-tetradecaoxo-45-thia-3,6,9,15,18,21,24,27,30,33,36,39,42,48-tetradecazatetracyclo[46.8.0.09,13.050,55]hexapentaconta-50,52,54-triene-43-carboxamide

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(=C)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=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=CSC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)O)CC(C)C)CC8=CN=CN8)CC(=C)N)C)C)CC9=CC=C(C=C9)Cl)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations