Geometry & MOs

Info

ID:

6117

PubChem CID:

67082

Reduced:

OC3H4 (8)

Stoich.:

AB3C4 (8)

Weight, g/mol:

448.209718

ΔHf, kcal/mol:

-363.87

Dipole, Da:

5.05

IP(EA), eV:

 -8.95(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(13S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12CCC3C(C1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)O)O)O)O

DOS

IR

Vibrations