Geometry & MOs

Info

ID:	59575
PubChem CID:	24875325
Reduced:	SCl2N2O2C26H26 (1)
Stoich.:	AB2C2D2E26F26 (1)
Weight, g/mol:	596.213673
ΔH_f, kcal/mol:	-42.51
Dipole, Da:	7.01
IP(EA), eV:	-9.06(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(4-nitrooxybutanoylamino)acetate

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

C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC5=CC=CC=C5C=C4.Cl

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

C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC5=CC=CC=C5C=C4.Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):