Geometry & MOs

Info

ID:

172960

PubChem CID:

75575868

Reduced:

SN4O15C27H46 (1)

Stoich.:

AB4C15D27E46 (1)

Weight, g/mol:

1114.352932

ΔHf, kcal/mol:

-688.13

Dipole, Da:

7.53

IP(EA), eV:

 -9.33(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione;3,4,5-trihydroxybenzoic acid;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-methylidene-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Drug info:

PubChemData

Smile

C1C2C(C(S1)CCCCC(=O)NCCOCCOC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)NC(=O)N2

DOS

IR

Vibrations