Geometry & MOs

Info

ID:

162487

PubChem CID:

57394832

Reduced:

S3N5O7C28H31 (1)

Stoich.:

A3B5C7D28E31 (1)

Weight, g/mol:

534.218843

ΔHf, kcal/mol:

-163.75

Dipole, Da:

9.02

IP(EA), eV:

 -8.88(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CCSC)C(=O)NC1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC(=C(C=C2)NCCSC3=CC=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations