Geometry & MOs

Info

ID:

84915

PubChem CID:

49870650

Reduced:

O3N4C20H25 (2)

Stoich.:

A3B4C20D25 (2)

Weight, g/mol:

1154.587289

ΔHf, kcal/mol:

-196.32

Dipole, Da:

5.95

IP(EA), eV:

 -8.43(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6[C@@H]7CC[C@H](C7)N6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations