Geometry & MOs

Info

ID:

215682

PubChem CID:

85085075

Reduced:

S2O14N16C49H76 (1)

Stoich.:

A2B14C16D49E76 (1)

Weight, g/mol:

1181.585607

ΔHf, kcal/mol:

-607.91

Dipole, Da:

10.94

IP(EA), eV:

 -9.01(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-[8-benzyl-5-(1H-indol-3-ylmethyl)-14,17-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]pentanamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CS)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)N

DOS

IR

Vibrations