Geometry & MOs

Info

ID:

338255

PubChem CID:

127258947

Reduced:

O18C45H74 (1)

Stoich.:

A18B45C74 (1)

Weight, g/mol:

532.376389

ΔHf, kcal/mol:

-871.97

Dipole, Da:

7.06

IP(EA), eV:

 -8.48(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,4S,6R)-2,3-dihydroxy-6-[(8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-4-yl] acetate

Drug info:

PubChemData

Smile

CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

DOS

IR

Vibrations