Geometry & MOs

Info

ID:

296748

PubChem CID:

117591349

Reduced:

NO6C41H57 (1)

Stoich.:

AB6C41D57 (1)

Weight, g/mol:

1437.717173

ΔHf, kcal/mol:

-237.46

Dipole, Da:

12.52

IP(EA), eV:

 -8.12(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea;[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 10-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=O)NC2=C1C=CC=C2OC.CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

DOS

IR

Vibrations