Geometry & MOs

Info

ID:

47593

PubChem CID:

10534506

Reduced:

NO36C58H79 (1)

Stoich.:

AB36C58D79 (1)

Weight, g/mol:

1368.619771

ΔHf, kcal/mol:

-1562.46

Dipole, Da:

7.09

IP(EA), eV:

 -9.09(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4R,5R)-5-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3OC(=O)C)COC(=O)C)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4OC(=O)C)O[C@@H]5[C@@H](C=CO[C@@H]5COC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)NC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations