Geometry & MOs

Info

ID:

168287

PubChem CID:

74945265

Reduced:

Cl2N9O23C67H77 (1)

Stoich.:

A2B9C23D67E77 (1)

Weight, g/mol:

1472.49822

ΔHf, kcal/mol:

-831.48

Dipole, Da:

11.3

IP(EA), eV:

 -9.18(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,15-dichloro-22-[2-(hexylcarbamoylamino)-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-propan-2-yl-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCNC(=O)NC(=O)CC1C(=O)NC2C3=CC(=C(C(=C3)OC4=C(C=C(C=C4)C(C(C(=O)N1)NC(=O)C(CC(C)C)N)O)Cl)OC5C(C(C(C(O5)CO)O)O)O)OC6=C(C=C(C=C6)C(C7C(=O)NC(C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)C(C(=O)N7)NC2=O)O)C(=O)O)O)Cl

DOS

IR

Vibrations