Geometry & MOs

Info

ID:

47603

PubChem CID:

10534518

Reduced:

NO7C42H63 (2)

Stoich.:

AB7C42D63 (2)

Weight, g/mol:

1387.637677

ΔHf, kcal/mol:

-765.98

Dipole, Da:

7.82

IP(EA), eV:

 -9.41(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,10S,13S,16S,19S,22S,31S,34S,40S,43S,50R)-13-(4-aminobutyl)-50-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-34-(2-amino-2-oxoethyl)-19-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-43-methyl-2,5,11,14,17,20,28,32,35,41,44,51-dodecaoxo-47,48-dithia-3,6,12,15,18,21,27,33,36,42,45,52-dodecazatetracyclo[29.14.7.06,10.036,40]dopentacontane-22-carboxamide

Drug info:

PubChemData

Smile

CCCCOC(=O)C(C(=O)OCCCC)[C@@]12CC[C@@]3([C@H]4C[C@@H]([C@@]5([C@H](CC[C@H]5[C@@H]4[C@@H](CC3C1)O)[C@@H](CCC(=O)NCC6=CC=C(C=C6)[C@@]7(CC[C@@]8([C@H]9C[C@@H]([C@@]1([C@H](CC[C@H]1[C@@H]9[C@@H](CC8C7)O)[C@@H](CCC(=O)NCC1=CC=C2C=C1)C)C)O)C)C(C(=O)OCCCC)C(=O)OCCCC)C)C)O)C

DOS

IR

Vibrations