Geometry & MOs

Info

ID:

9871

PubChem CID:

94192

Reduced:

OC6H9 (4)

Stoich.:

AB6C9 (4)

Weight, g/mol:

388.26136

ΔHf, kcal/mol:

-224.41

Dipole, Da:

8.04

IP(EA), eV:

 -10.06(0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C

DOS

IR

Vibrations