Geometry & MOs

Info

ID:

224199

PubChem CID:

85340009

Reduced:

N16O23C64H102 (1)

Stoich.:

A16B23C64D102 (1)

Weight, g/mol:

1601.613584

ΔHf, kcal/mol:

-1011.75

Dipole, Da:

5.85

IP(EA), eV:

 -8.04(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

48-[6-(aminomethyl)-4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(octylamino)ethylamino]oxan-2-yl]oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)N

DOS

IR

Vibrations