Geometry & MOs

Info

ID:

395895

PubChem CID:

135026852

Reduced:

N2S5O14C43H62 (1)

Stoich.:

A2B5C14D43E62 (1)

Weight, g/mol:

1308.41979

ΔHf, kcal/mol:

-252.24

Dipole, Da:

7.39

IP(EA), eV:

 -8.06(-2.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-hydroxy-6-[[(2S,5Z,9S,10S,13Z)-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl)oxyamino]-3-[4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC(CO)C2(C(OC(C(C2O)OC3CC(C(CO3)NC(C)C)OC)O[C@H]4C#C/C=C\C#C[C@@]\5(CC(=O)C(=C4/C5=C\CSSSC)NC(=O)OC)O)C)SC)O)SC

DOS

IR

Vibrations