Geometry & MOs

Info

ID:

127018

PubChem CID:

50987404

Reduced:

N8O11C40H50 (1)

Stoich.:

A8B11C40D50 (1)

Weight, g/mol:

496.224974

ΔHf, kcal/mol:

-445.99

Dipole, Da:

3.58

IP(EA), eV:

 -8.77(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8R,9S,13S,14R,17R)-2-benzoyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3C[C@@H](C[C@@H]3C(=O)N[C@@H](CO)C(=O)N)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

DOS

IR

Vibrations