Geometry & MOs

Info

ID:	160942
PubChem CID:	57390323
Reduced:	O2S2N4H20C23 (1)
Stoich.:	A2B2C4D20E23 (1)
Weight, g/mol:	782.481642
ΔH_f, kcal/mol:	64.46
Dipole, Da:	6.18
IP(EA), eV:	-8.48(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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)C(=S)NC1=CC=CC(=C1)C2=NN=C(O2)SCC(=O)C3=CC4=CC=CC=C4C=C3

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)C(=S)NC1=CC=CC(=C1)C2=NN=C(O2)SCC(=O)C3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):