Geometry & MOs

Info

ID:	305264
PubChem CID:	124767836
Reduced:	O4C29H40 (1)
Stoich.:	A4B29C40 (1)
Weight, g/mol:	682.2109
ΔH_f, kcal/mol:	-199.51
Dipole, Da:	3.39
IP(EA), eV:	-9.49(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,4aS,5S,6R,9aS)-6-hydroxy-9-oxo-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,9a-hexahydro-1H-pyrano[3,4-d]oxepin-5-yl] 4-methoxybenzoate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@]12CC[C@H](C1(C)C)[C@@H]([C@H](C2=O)C([C@H]3[C@H]([C@@H]4CC[C@](C3=O)(C4(C)C)C)O)C5=CC=CC=C5)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@]12CC[C@H](C1(C)C)[C@@H]([C@H](C2=O)C([C@H]3[C@H]([C@@H]4CC[C@](C3=O)(C4(C)C)C)O)C5=CC=CC=C5)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):