Geometry & MOs

Info

ID:

141807

PubChem CID:

52931462

Reduced:

O5C17H29 (2)

Stoich.:

A5B17C29 (2)

Weight, g/mol:

788.455821

ΔHf, kcal/mol:

-541.31

Dipole, Da:

5.13

IP(EA), eV:

 -9.99(1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S,5S)-2-[[(3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

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CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)C)O[C@]6(C(C[C@H](CO6)C)O)C

DOS

IR

Vibrations