Geometry & MOs

Info

ID:

147198

PubChem CID:

53786852

Reduced:

SN2O9H26C27 (1)

Stoich.:

AB2C9D26E27 (1)

Weight, g/mol:

428.365431

ΔHf, kcal/mol:

-172.17

Dipole, Da:

7.63

IP(EA), eV:

 -8.58(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CS(=O)C1=CC=C(C=C1)OC2=C(N3[C@H](C2)[C@@H](C3=O)CCOC(=O)C4CC4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations