Geometry & MOs

Info

ID:

126970

PubChem CID:

50985872

Reduced:

ClN3O4C25H28 (1)

Stoich.:

AB3C4D25E28 (1)

Weight, g/mol:

1177.397305

ΔHf, kcal/mol:

-138.11

Dipole, Da:

5.59

IP(EA), eV:

 -8.87(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 -4

Chem-info

IUPAC name:

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-6-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations