Geometry & MOs

Info

ID:

297316

PubChem CID:

117614976

Reduced:

ClS2N15O19C93H116 (1)

Stoich.:

AB2C15D19E93F116 (1)

Weight, g/mol:

1951.959663

ΔHf, kcal/mol:

-671.88

Dipole, Da:

25.36

IP(EA), eV:

 -8.2(-2.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic 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](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)N1C)CC2=CC=CC=C2)C)CC3=CC=C(C=C3)Cl)C(=O)NCC(=O)N)CC(C)C)CC4=CC=C(C=C4)O)CC5=CSC6=CC=CC=C65)C)CC7=CC=C(C=C7)O)CC8=CC=CC=C8)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations