Geometry & MOs

Info

ID:	47483
PubChem CID:	10533257
Reduced:	FePN2O4C46H49 (1)
Stoich.:	ABC2D4E46F49 (1)
Weight, g/mol:	780.429607
ΔH_f, kcal/mol:	-141.94
Dipole, Da:	3.28
IP(EA), eV:	-7.24(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@@H](C[C@H]1CC(=C2[C@]3([C@@H]1N(CC3)[C@@H](C)[C]4[CH][CH][CH][C]4P(C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7N2)C(=O)OC)C(=O)OC.[CH]1[CH][CH][CH][CH]1.[Fe+2]

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[C@@H](C[C@H]1CC(=C2[C@]3([C@@H]1N(CC3)[C@@H](C)[C]4[CH][CH][CH][C]4P(C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7N2)C(=O)OC)C(=O)OC.[CH]1[CH][CH][CH][CH]1.[Fe+2]

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[C@@H](C[C@H]1CC(=C2[C@]3([C@@H]1N(CC3)[C@@H](C)[C]4[CH][CH][CH][C]4P(C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7N2)C(=O)OC)C(=O)OC.[CH]1[CH][CH][CH][CH]1.[Fe+2]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):