Geometry & MOs

Info

ID:

10756

PubChem CID:

107625

Reduced:

N3O4C21H31 (1)

Stoich.:

A3B4C21D31 (1)

Weight, g/mol:

389.231456

ΔHf, kcal/mol:

-138.76

Dipole, Da:

4.42

IP(EA), eV:

 -9.94(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S,8S,9S,10S,13S,14S,16R,17S)-17-acetyl-17-azido-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

Drug info:

PubChemData

Smile

CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)N=[N+]=[N-]

DOS

IR

Vibrations