Geometry & MOs

Info

ID:	26287
PubChem CID:	643705
Reduced:	NO2C23H33 (1)
Stoich.:	AB2C23D33 (1)
Weight, g/mol:	618.392039
ΔH_f, kcal/mol:	-85.11
Dipole, Da:	4.54
IP(EA), eV:	-9.1(0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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

CC1=CC(=C(C=C1)/C(=C\C(=C\CCC[C@@H](CNC(=O)C)O)\C)/C)CC=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

CC1=CC(=C(C=C1)/C(=C\C(=C\CCC[C@@H](CNC(=O)C)O)\C)/C)CC=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):