Geometry & MOs

Info

ID:	307891
PubChem CID:	125310580
Reduced:	SO7C22H32 (1)
Stoich.:	AB7C22D32 (1)
Weight, g/mol:	502.365825
ΔH_f, kcal/mol:	-274.23
Dipole, Da:	5.85
IP(EA), eV:	-8.82(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,5S,6R,8R,9S,11R,12R,15S,16R)-9-acetyloxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl] acetate

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@]12CCC(=O)C=C1CC[C@H]3[C@H]2[C@H](C[C@@]4([C@@H]3CC[C@]4(C(=O)COS(=O)(=O)C)O)C)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@]12CCC(=O)C=C1CC[C@H]3[C@H]2[C@H](C[C@@]4([C@@H]3CC[C@]4(C(=O)COS(=O)(=O)C)O)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):