Geometry & MOs

Info

ID:

219232

PubChem CID:

85096645

Reduced:

PO2C30H46 (1)

Stoich.:

AB2C30D46 (1)

Weight, g/mol:

468.360345

ΔHf, kcal/mol:

-108.0

Dipole, Da:

15.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.204406

Charge, e:

 0

Chem-info

IUPAC name:

methyl 9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylate

Drug info:

PubChemData

Smile

C1CCC(CC1)[P+](CC=C(O)OCC=CC2=CC=CC=C2)(C3CCCCC3)C4CCCCC4

DOS

IR

Vibrations