Geometry & MOs

Info

ID:

338236

PubChem CID:

127258928

Reduced:

O21C37H48 (1)

Stoich.:

A21B37C48 (1)

Weight, g/mol:

634.408083

ΔHf, kcal/mol:

-868.24

Dipole, Da:

3.3

IP(EA), eV:

 -8.66(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,5S,6aR,6aS,6bR,10S,12aR,14bR)-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-carboxylic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O

DOS

IR

Vibrations