Geometry & MOs

Info

ID:	15413
PubChem CID:	440689
Reduced:	NSO6C26H45 (1)
Stoich.:	ABC6D26E45 (1)
Weight, g/mol:	499.296759
ΔH_f, kcal/mol:	-335.25
Dipole, Da:	6.24
IP(EA), eV:	-10.14(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(3R,5S,7R,10S,13R)-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]pentanoylamino]ethanesulfonic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):