Geometry & MOs

Info

ID:

389041

PubChem CID:

134990971

Reduced:

S2N11O12C64H87 (1)

Stoich.:

A2B11C12D64E87 (1)

Weight, g/mol:

448.04356

ΔHf, kcal/mol:

-488.68

Dipole, Da:

4.18

IP(EA), eV:

 -8.78(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S,5R,8R,9S,10R,13S,14S,17S)-2,4-dibromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)OCC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CSCC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)NC(CCCN)C(=O)NCC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)OCC)NC(=O)CCSCC5=CC=CC=C5

DOS

IR

Vibrations