Geometry & MOs

Info

ID:

169934

PubChem CID:

75169373

Reduced:

SN2O7C30H32 (1)

Stoich.:

AB2C7D30E32 (1)

Weight, g/mol:

1390.676892

ΔHf, kcal/mol:

-200.2

Dipole, Da:

6.14

IP(EA), eV:

 -8.49(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC4C2C5C(O4)OC(O5)(C)C)CC6=CC7=C(C=C6)OCO7

DOS

IR

Vibrations