Geometry & MOs

Info

ID:

48703

PubChem CID:

11528245

Reduced:

NO10C30H44 (2)

Stoich.:

AB10C30D44 (2)

Weight, g/mol:

1200.535254

ΔHf, kcal/mol:

-877.32

Dipole, Da:

8.42

IP(EA), eV:

 -8.35(-1.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9,10-dibenzoyloxy-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@]1(C[C@@H](C2=C(C1O[C@H]3C[C@@H](C([C@@H](O3)C)O[C@H]4CCC([C@@H](O4)C)O[C@H]5CC[C@@H]([C@@H](O5)C)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)OC8C[C@@H](C([C@@H](O8)C)O[C@H]9CC[C@@H]([C@@H](O9)C)OC1CC[C@@H]([C@@H](O1)C)O)N(C)C)O

DOS

IR

Vibrations