Geometry & MOs

Info

ID:

2080

PubChem CID:

5745

Reduced:

O6C23H30 (1)

Stoich.:

A6B23C30 (1)

Weight, g/mol:

402.204239

ΔHf, kcal/mol:

-267.4

Dipole, Da:

6.11

IP(EA), eV:

 -9.8(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

DOS

IR

Vibrations