Geometry & MOs

Info

ID:

126984

PubChem CID:

50986561

Reduced:

OC27H46 (1)

Stoich.:

AB27C46 (1)

Weight, g/mol:

558.303136

ΔHf, kcal/mol:

-127.2

Dipole, Da:

2.42

IP(EA), eV:

 -9.15(1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[13C@@H]([13CH2]4)O)C)C

DOS

IR

Vibrations