Geometry & MOs

Info

ID:

328405

PubChem CID:

126706209

Reduced:

SN11O14C43H67 (1)

Stoich.:

AB11C14D43E67 (1)

Weight, g/mol:

935.417102

ΔHf, kcal/mol:

-581.53

Dipole, Da:

5.99

IP(EA), eV:

 -8.41(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,6,9,12,15,18-hexaoxo-1lambda4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCS(=O)(=O)CCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(C)CC(=O)N[C@@](C)(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

DOS

IR

Vibrations