Geometry & MOs

Info

ID:

13874

PubChem CID:

399493

Reduced:

O2C15H25 (2)

Stoich.:

A2B15C25 (2)

Weight, g/mol:

474.37091

ΔHf, kcal/mol:

-257.56

Dipole, Da:

4.21

IP(EA), eV:

 -9.34(0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Drug info:

PubChemData

Smile

C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C

DOS

IR

Vibrations