Geometry & MOs

Info

ID:

398428

PubChem CID:

135033256

Reduced:

O11N13C52H77 (1)

Stoich.:

A11B13C52D77 (1)

Weight, g/mol:

810.449554

ΔHf, kcal/mol:

-500.6

Dipole, Da:

9.56

IP(EA), eV:

 -8.54(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

C[C@H]([C@H](C(=O)N[C@H](CCCCN)C(=O)NCCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)C)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C)O

DOS

IR

Vibrations