Geometry & MOs

Info

ID:

5069

PubChem CID:

12544

Reduced:

NO5C26H43 (1)

Stoich.:

AB5C26D43 (1)

Weight, g/mol:

449.314123

ΔHf, kcal/mol:

-289.35

Dipole, Da:

5.94

IP(EA), eV:

 -10.09(0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

DOS

IR

Vibrations