Geometry & MOs

Info

ID:

12244

PubChem CID:

133465

Reduced:

O9C23H39 (2)

Stoich.:

A9B23C39 (2)

Weight, g/mol:

918.518816

ΔHf, kcal/mol:

-873.16

Dipole, Da:

9.24

IP(EA), eV:

 -9.16(0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5R,6S)-2-[(2R)-2-[(6R,10S,12R,14S,17R)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC(=CCC[C@](C)([C@@H]1CC[C@@]2(C1[C@@H](CC3C2C[C@H](C4[C@]3(CCC(C4(C)C)O)C)O[C@@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@@H]([C@@H](CO6)O)O)O)O)C)O[C@@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C

DOS

IR

Vibrations