Geometry & MOs

Info

ID:

160852

PubChem CID:

57389986

Reduced:

FO3N5C29H37 (2)

Stoich.:

AB3C5D29E37 (2)

Weight, g/mol:

632.428819

ΔHf, kcal/mol:

-296.77

Dipole, Da:

9.19

IP(EA), eV:

 -9.38(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]ethanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=CN=CC(=C3)C4=CC(=C(C=C4)F)C(=O)NCCNC(=O)C5=C(C=CC(=C5)C6=CC(=CN=C6)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)NC)F)NC

DOS

IR

Vibrations