Geometry & MOs

Info

ID:

47478

PubChem CID:

10533161

Reduced:

OC13H18 (4)

Stoich.:

AB13C18 (4)

Weight, g/mol:

766.450342

ΔHf, kcal/mol:

-211.35

Dipole, Da:

2.81

IP(EA), eV:

 -8.31(0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C2CCCC3=C(C(=CC(=C3)C(C)(C)C)CC4=CC(=CC(=C4OCC)CCCC5=C(C(=CC(=C5)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)O)C(C)(C)C)O

DOS

IR

Vibrations