Geometry & MOs

Info

ID:

48720

PubChem CID:

11528263

Reduced:

O27C62H98 (1)

Stoich.:

A27B62C98 (1)

Weight, g/mol:

1276.68291

ΔHf, kcal/mol:

-1264.68

Dipole, Da:

7.87

IP(EA), eV:

 -9.29(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H]([C@@H]([C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C2CC1(C)C)C)O)O)CO)OC(=O)/C(=C\C)/C

DOS

IR

Vibrations