Geometry & MOs

Info

ID:	133400
PubChem CID:	51521264
Reduced:	O4C20H33 (1)
Stoich.:	A4B20C33 (1)
Weight, g/mol:	338.24571
ΔH_f, kcal/mol:	-179.29
Dipole, Da:	2.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779471
Charge, e:	0

Chem-info

IUPAC name:

(E)-5-[(1S,2S,4aS,5S,6S,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid

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@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)[O-])/C)CC[C@@H]([C@@]2(C)O)O)C

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@H]1CC[C@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)[O-])/C)CC[C@@H]([C@@]2(C)O)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):