Geometry & MOs

Info

ID:

169431

PubChem CID:

75103862

Reduced:

N5O9C69H93 (1)

Stoich.:

A5B9C69D93 (1)

Weight, g/mol:

1035.608515

ΔHf, kcal/mol:

-345.82

Dipole, Da:

4.13

IP(EA), eV:

 -9.13(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[[5-(3-benzyl-2,4-dioxo-1,3-diazinan-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl 10-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(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OCCCCCCN6C=C(N=N6)COCC7C(C(C(O7)N8CCC(=O)N(C8=O)CC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1)C

DOS

IR

Vibrations