Geometry & MOs

Info

ID:

127790

PubChem CID:

51015273

Reduced:

NO11C44H57 (1)

Stoich.:

AB11C44D57 (1)

Weight, g/mol:

434.303224

ΔHf, kcal/mol:

-312.93

Dipole, Da:

6.88

IP(EA), eV:

 -8.02(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-[(3R,10S,13R)-7-acetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Drug info:

PubChemData

Smile

CC1=C2[C@H]3[C@H]([C@]4(CC[C@H]5[C@@]([C@@H]4[C@@H]([C@](C2(C)C)(C[C@H]1OC(=O)[C@H]([C@@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)O)OC8CCCCO8)(CO5)O)C)OC(O3)(C)C

DOS

IR

Vibrations