Geometry & MOs

Info

ID:

215476

PubChem CID:

85084797

Reduced:

SN2O15C48H64 (1)

Stoich.:

AB2C15D48E64 (1)

Weight, g/mol:

940.503166

ΔHf, kcal/mol:

-614.78

Dipole, Da:

6.76

IP(EA), eV:

 -8.97(-2.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6a-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylate

Drug info:

PubChemData

Smile

CC1C=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)SCCC(=O)NCCCCCCCC(=O)O)C

DOS

IR

Vibrations