Geometry & MOs

Info

ID:

438620

PubChem CID:

135228364

Reduced:

N10O16C65H102 (1)

Stoich.:

A10B16C65D102 (1)

Weight, g/mol:

1431.642762

ΔHf, kcal/mol:

-758.81

Dipole, Da:

8.56

IP(EA), eV:

 -8.93(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H](CC(=O)NC(CC2=CC=CC=C2)(C(=O)OCC=C)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations