Geometry & MOs

Info

ID:

3966

PubChem CID:

10506

Reduced:

O8C29H44 (1)

Stoich.:

A8B29C44 (1)

Weight, g/mol:

520.303618

ΔHf, kcal/mol:

-395.41

Dipole, Da:

8.53

IP(EA), eV:

 -10.28(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Drug info:

PubChemData

Smile

CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O

DOS

IR

Vibrations