Geometry & MOs

Info

ID:

51537

PubChem CID:

12014221

Reduced:

N6O8C45H54 (1)

Stoich.:

A6B8C45D54 (1)

Weight, g/mol:

700.485546

ΔHf, kcal/mol:

-298.05

Dipole, Da:

3.34

IP(EA), eV:

 -9.4(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,5R,8S,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(prop-2-enoxy)-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@@H]3C[C@H]4[C@@H]2CC[C@H]5[C@@]4(CC[C@H](C5)OC(=O)NC6=CC=CC(=N6)NC(=O)C7=CC(=CC=C7)C(=O)NC8=NC(=CC=C8)NC(=O)O3)C)C

DOS

IR

Vibrations