Geometry & MOs

Info

ID:

47594

PubChem CID:

10534508

Reduced:

O32C63H100 (1)

Stoich.:

A32B63C100 (1)

Weight, g/mol:

1372.687457

ΔHf, kcal/mol:

-1500.03

Dipole, Da:

1.38

IP(EA), eV:

 -9.11(0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@@H]([C@@H]([C@@]8(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O

DOS

IR

Vibrations