Geometry & MOs

Info

ID:

7256

PubChem CID:

71738

Reduced:

IOC27H45 (1)

Stoich.:

ABC27D45 (1)

Weight, g/mol:

512.25151

ΔHf, kcal/mol:

-113.05

Dipole, Da:

3.63

IP(EA), eV:

 -9.22(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6R,8S,9S,13R,14S,17R)-6-(iodomethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C3CC[C@@H](C4)O)CI)C

DOS

IR

Vibrations