Geometry & MOs

Info

ID:

224519

PubChem CID:

85344398

Reduced:

S2N11O53C83H135 (1)

Stoich.:

A2B11C53D83E135 (1)

Weight, g/mol:

2317.14292

ΔHf, kcal/mol:

-2448.93

Dipole, Da:

24.47

IP(EA), eV:

 -8.82(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[2-[2-[[6-[5-acetyloxy-4-(4-hydroxy-3-iodo-5-methoxy-6-methyloxan-2-yl)oxy-6-methyl-3-phenylselanyloxan-2-yl]oxy-9-hydroxy-3-[1-methoxy-2-(2-methyl-1,4-dioxaspiro[4.4]nonan-3-yl)-2-oxoethyl]-1-oxo-8-(phenylmethoxymethoxy)-3,4-dihydro-2H-anthracen-2-yl]oxy]-6-(bromomethyl)-5-(2-chloroacetyl)oxy-3-phenylsulfanyloxan-4-yl]oxy-6-(bromomethyl)-5-(2-chloroacetyl)oxy-3-phenylsulfanyloxan-4-yl]oxy-4-hydroxy-5-iodo-2,4-dimethyloxan-3-yl] 2-methylpropanoate

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CO)SCC(=O)NCC(=O)NCC(=O)NCCCCC(C(=O)NCCC(=O)O)NC(=O)CNC(=O)CNC(=O)CSC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)NC(=O)C)O)O)O

DOS

IR

Vibrations