Geometry & MOs

Info

ID:

7615

PubChem CID:

73498

Reduced:

O3C30H52 (1)

Stoich.:

A3B30C52 (1)

Weight, g/mol:

460.391646

ΔHf, kcal/mol:

-230.63

Dipole, Da:

3.76

IP(EA), eV:

 -9.74(2.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

Drug info:

PubChemData

Smile

C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C

DOS

IR

Vibrations