Geometry & MOs

Info

ID:

12173

PubChem CID:

131861

Reduced:

O5C14H24 (3)

Stoich.:

A5B14C24 (3)

Weight, g/mol:

816.487122

ΔHf, kcal/mol:

-755.79

Dipole, Da:

5.91

IP(EA), eV:

 -9.08(0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol

Drug info:

PubChemData

Smile

C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2CC=C4[C@@H]3CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)O)O

DOS

IR

Vibrations