Geometry & MOs

Info

ID:

181374

PubChem CID:

76736910

Reduced:

NS2O15C51H69 (1)

Stoich.:

AB2C15D51E69 (1)

Weight, g/mol:

1114.488578

ΔHf, kcal/mol:

-584.53

Dipole, Da:

5.25

IP(EA), eV:

 -9.16(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-acetyloxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CCCSSCCOC(=O)OC(C(C1=CC=CC=C1)NCOC(C)(C)C)C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)OC)(C(=O)C(C(=C2C)C3(C)C)CO)C)OC(=O)C6=CC=CC=C6)O

DOS

IR

Vibrations