Geometry & MOs

Info

ID:

16576

PubChem CID:

473118

Reduced:

NO4C22H34 (2)

Stoich.:

AB4C22D34 (2)

Weight, g/mol:

752.497567

ΔHf, kcal/mol:

-371.14

Dipole, Da:

3.21

IP(EA), eV:

 -9.58(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-(4-carboxy-3,3-dimethylbutanoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxy-3,3-dimethyl-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=NOC(=O)CC(C)(C)CC(=O)O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C=NOC(=O)CC(C)(C)CC(=O)O

DOS

IR

Vibrations