Geometry & MOs

Info

ID:

126983

PubChem CID:

50986560

Reduced:

O5C41H68 (1)

Stoich.:

A5B41C68 (1)

Weight, g/mol:

388.361576

ΔHf, kcal/mol:

-175.37

Dipole, Da:

3.83

IP(EA), eV:

 -8.78(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8S,9R,10R,13R,14S,17R)-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-ol

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@@H]1C[C@H](C2[C@]1([C@@H](C[C@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O)C)CCCCCCCCCCC(=O)OC(=O)C=C)C)O

DOS

IR

Vibrations