Geometry & MOs

Info

ID:

84587

PubChem CID:

49868158

Reduced:

N2O2H13C14 (2)

Stoich.:

A2B2C13D14 (2)

Weight, g/mol:

312.20893

ΔHf, kcal/mol:

-80.52

Dipole, Da:

7.74

IP(EA), eV:

 -8.1(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

C[C@]12[C@@H]([C@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@@H](NC6=O)O)NC)OC

DOS

IR

Vibrations