Geometry & MOs

Info

ID:

151170

PubChem CID:

53790870

Reduced:

N2P2O6C11H20 (1)

Stoich.:

A2B2C6D11E20 (1)

Weight, g/mol:

880.730862

ΔHf, kcal/mol:

-363.86

Dipole, Da:

5.66

IP(EA), eV:

 -8.96(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Drug info:

PubChemData

Smile

CCOP(=O)(C(NC1=NC=CC(=C1)C)P(=O)(O)OCC)O

DOS

IR

Vibrations