Geometry & MOs

Info

ID:

7346

PubChem CID:

72205

Reduced:

NS2O8C26H45 (1)

Stoich.:

AB2C8D26E45 (1)

Weight, g/mol:

563.25866

ΔHf, kcal/mol:

-407.43

Dipole, Da:

7.3

IP(EA), eV:

 -10.06(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C

DOS

IR

Vibrations