Geometry & MOs

Info

ID:

178127

PubChem CID:

76281831

Reduced:

FN5O6H34C35 (1)

Stoich.:

AB5C6D34E35 (1)

Weight, g/mol:

840.450736

ΔHf, kcal/mol:

-185.94

Dipole, Da:

4.65

IP(EA), eV:

 -8.8(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)/C(=C/NC3=CC(=C(C=C3)OC4=C5C=C(C(=CC5=NC=C4)OCCCN6CCCC6)OC)F)/C(=O)NC2=O

DOS

IR

Vibrations