Geometry & MOs

Info

ID:

448669

PubChem CID:

135292677

Reduced:

N12O13C42H66 (1)

Stoich.:

A12B13C42D66 (1)

Weight, g/mol:

1012.53418

ΔHf, kcal/mol:

-487.38

Dipole, Da:

26.67

IP(EA), eV:

 -7.31(-3.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopropyl]ethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-11-formyl-5-[(4-hydroxyphenyl)methyl]-1-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(NCC(=O)N[C@H](C(=O)N1C)CC2=CC=C(C=C2)O)O)C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

DOS

IR

Vibrations