Geometry & MOs

Info

ID:

141806

PubChem CID:

52931239

Reduced:

NPO18C56H110 (1)

Stoich.:

ABC18D56E110 (1)

Weight, g/mol:

626.402998

ΔHf, kcal/mol:

-1087.91

Dipole, Da:

6.89

IP(EA), eV:

 -9.99(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S,5S)-2-[[(3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-17-ethyl-3-hydroxy-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O[C@@H]2C(C([C@@H]([C@H](O2)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O

DOS

IR

Vibrations