Geometry & MOs

Info

ID:

160670

PubChem CID:

57389386

Reduced:

SN7O7C37H45 (1)

Stoich.:

AB7C7D37E45 (1)

Weight, g/mol:

1856.881918

ΔHf, kcal/mol:

-199.25

Dipole, Da:

8.45

IP(EA), eV:

 -8.81(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3,4-dihydroxyoxan-2-yl] 10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2E)-2-(hydroxymethyl)-6-methyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C.CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C

DOS

IR

Vibrations