Geometry & MOs

Info

ID:

48760

PubChem CID:

11528303

Reduced:

ISO16C85H91 (1)

Stoich.:

ABC16D85E91 (1)

Weight, g/mol:

1543.704229

ΔHf, kcal/mol:

-348.53

Dipole, Da:

10.64

IP(EA), eV:

 -8.8(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5R,6R)-3,4-bis[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC(C(C)I)O[C@H]6[C@@H]([C@H](O[C@@H]([C@@H]6OCC7=CC=CC=C7)O[C@H]8[C@H]9[C@@H](CO[C@H](O9)C1=CC=CC=C1)O[C@@H]([C@H]8OCC1=CC=CC=C1)OC)COCC1=CC=CC=C1)OCC1=CC=CC=C1

DOS

IR

Vibrations