Geometry & MOs

Info

ID:	308243
PubChem CID:	125324393
Reduced:	NO3C14H16 (2)
Stoich.:	AB3C14D16 (2)
Weight, g/mol:	587.357051
ΔH_f, kcal/mol:	-94.2
Dipole, Da:	6.22
IP(EA), eV:	-8.78(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[(2S)-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoyl]amino]hexanoic 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

CN([C@@H]1CC[C@@]2([C@H]3[C@H](C4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)O)C(=O)/C=C/C7=COC=C7

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

CN([C@@H]1CC[C@@]2([C@H]3[C@H](C4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)O)C(=O)/C=C/C7=COC=C7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):