Geometry & MOs

Info

ID:

181377

PubChem CID:

76736913

Reduced:

NSO18C45H55 (1)

Stoich.:

ABC18D45E55 (1)

Weight, g/mol:

1094.425978

ΔHf, kcal/mol:

-529.92

Dipole, Da:

9.96

IP(EA), eV:

 -8.9(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C)C5=CC=CC=C5)OC(=O)COC(=O)CCCSOOON)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

DOS

IR

Vibrations