Geometry & MOs

Info

ID:

215726

PubChem CID:

85085155

Reduced:

O9N10C26H44 (2)

Stoich.:

A9B10C26D44 (2)

Weight, g/mol:

1280.603727

ΔHf, kcal/mol:

-823.23

Dipole, Da:

7.45

IP(EA), eV:

 -9.31(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[9-[3-acetyloxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations