Geometry & MOs

Info

ID:

215381

PubChem CID:

85084647

Reduced:

NO15C45H67 (1)

Stoich.:

AB15C45D67 (1)

Weight, g/mol:

862.492601

ΔHf, kcal/mol:

-679.45

Dipole, Da:

4.21

IP(EA), eV:

 -9.22(0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[5-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]methoxymethyl]oxan-2-yl]methoxymethyl]oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC(CC1=CC=CC=C1)C(C(=C)CCC23C(C(C(O2)(C(C(O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)OC(=O)NC4CC4)OC(C)(C)OC)OC(=O)C

DOS

IR

Vibrations