Geometry & MOs

Info

ID:

43414

PubChem CID:

10321258

Reduced:

SO3C27H40 (1)

Stoich.:

AB3C27D40 (1)

Weight, g/mol:

444.360345

ΔHf, kcal/mol:

-165.87

Dipole, Da:

6.1

IP(EA), eV:

 -8.89(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3R,8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CCC(CC)(C1=CC(=C(C=C1)C(=O)O)C)C2=CC(=C(S2)CC(C)C(C)(C(C)(C)C)O)C

DOS

IR

Vibrations