Geometry & MOs

Info

ID:

47539

PubChem CID:

10534009

Reduced:

N2O9C25H29 (2)

Stoich.:

A2B9C25D29 (2)

Weight, g/mol:

1004.633726

ΔHf, kcal/mol:

-659.89

Dipole, Da:

10.5

IP(EA), eV:

 -8.69(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12Z,13R,14S,17R)-3,7-diacetyloxy-12-[(E)-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)OC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O[C@@H]4[C@@H]([C@H]([C@@H]5[C@H](O4)COC(O5)C6=CC=CC=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]

DOS

IR

Vibrations