Geometry & MOs

Info

ID:

223296

PubChem CID:

85334815

Reduced:

SO16N20C69H112 (1)

Stoich.:

AB16C20D69E112 (1)

Weight, g/mol:

1514.656551

ΔHf, kcal/mol:

-773.04

Dipole, Da:

6.05

IP(EA), eV:

 -8.67(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-11-hydroxy-6a-(hydroxymethyl)-2,2,6b,12a-tetramethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCSC)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C5CCC(=O)N5

DOS

IR

Vibrations