Geometry & MOs

Info

ID:

169077

PubChem CID:

75060662

Reduced:

SO3N5C29H35 (2)

Stoich.:

AB3C5D29E35 (2)

Weight, g/mol:

1354.640506

ΔHf, kcal/mol:

-157.22

Dipole, Da:

4.57

IP(EA), eV:

 -8.81(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)NC(C(=O)N1CC(CC1C2=NC(=CS2)C3=CC=CC=C3)NC(=O)C4=CC5=C(C=C4)C=C(C=C5)C(=O)NC6CC(N(C6)C(=O)C(C(C)(C)C)NC(=O)C(C)NC)C7=NC(=CS7)C8=CC=CC=C8)C(C)(C)C)NC

DOS

IR

Vibrations