Geometry & MOs

Info

ID:

215712

PubChem CID:

85085133

Reduced:

S2O12N13C60H83 (1)

Stoich.:

A2B12C13D60E83 (1)

Weight, g/mol:

1241.303495

ΔHf, kcal/mol:

-409.64

Dipole, Da:

13.96

IP(EA), eV:

 -8.07(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-acetyloxy-15-[3-cyclohexyl-2-(2-ethoxyethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)CC(=O)N)C(C)C)CC6=CC=CC=C6

DOS

IR

Vibrations