Geometry & MOs

Info

ID:

4018

PubChem CID:

10594

Reduced:

NSO6C26H45 (1)

Stoich.:

ABC6D26E45 (1)

Weight, g/mol:

499.296759

ΔHf, kcal/mol:

-334.3

Dipole, Da:

5.16

IP(EA), eV:

 -10.1(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoylamino]ethanesulfonic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations