Geometry & MOs

Info

ID:

12357

PubChem CID:

135768

Reduced:

PO9C27H45 (1)

Stoich.:

AB9C27D45 (1)

Weight, g/mol:

544.28012

ΔHf, kcal/mol:

-493.64

Dipole, Da:

8.07

IP(EA), eV:

 -9.76(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R)-2-[(3S,5R,9R,10R,13R,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dihydroxy-6-methylheptan-3-yl] dihydrogen phosphate

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](C[C@H]1C(=O)C=C3[C@@H]2CC[C@]4(C3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)OP(=O)(O)O)O)O)C)O

DOS

IR

Vibrations