Geometry & MOs

Info

ID:

47620

PubChem CID:

10534536

Reduced:

N2O38C59H90 (1)

Stoich.:

A2B38C59D90 (1)

Weight, g/mol:

1438.640506

ΔHf, kcal/mol:

-1628.51

Dipole, Da:

8.56

IP(EA), eV:

 -9.22(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,9R,14bR)-9-[(2R,3S,4R,5S,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1[C@H](ON=C1C2=CC=C(C=C2)C(C)(C)C)C(=O)NC[C@@H]3[C@@H]4[C@@H]([C@H]([C@H](O3)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O[C@@H]1[C@H](O[C@H](O4)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)O)O

DOS

IR

Vibrations