Geometry & MOs

Info

ID:

214458

PubChem CID:

85083073

Reduced:

NSO3C13H18 (2)

Stoich.:

ABC3D13E18 (2)

Weight, g/mol:

536.371304

ΔHf, kcal/mol:

-232.01

Dipole, Da:

6.41

IP(EA), eV:

 -8.96(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,5-dihydroxy-7-[3-hydroxy-10,13-dimethyl-12-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1CC(N(C1C2=NC=CS2)C(=O)C3=CC(=C(C=C3)C(C)(C)C)OC)(CC(C)C)C(=O)O

DOS

IR

Vibrations