Geometry & MOs

Info

ID:

45184

PubChem CID:

10508865

Reduced:

F3N6O7H33C34 (1)

Stoich.:

A3B6C7D33E34 (1)

Weight, g/mol:

694.320926

ΔHf, kcal/mol:

-362.72

Dipole, Da:

11.15

IP(EA), eV:

 -9.24(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,4aR,4bS,6aS,11aS,11bR,13aR)-2-hydroxy-1,4a,6a,11b-tetramethyl-7-sulfooxy-1-[2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-10-yl] hydrogen sulfate

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H](CN1C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=C(C=C(C=C4)F)F)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations