Geometry & MOs

Info

ID:

215751

PubChem CID:

85085196

Reduced:

S2O14N19C62H95 (1)

Stoich.:

A2B14C19D62E95 (1)

Weight, g/mol:

1398.666721

ΔHf, kcal/mol:

-576.34

Dipole, Da:

10.94

IP(EA), eV:

 -8.58(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C2CCC(N2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)O)C(=O)NCC(=O)NC(CC3=CC=CS3)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CS5)C(=O)NC(CCCN=C(N)N)C(=O)O

DOS

IR

Vibrations