Geometry & MOs

Info

ID:	3964
PubChem CID:	10504
Reduced:	O9C30H44 (1)
Stoich.:	A9B30C44 (1)
Weight, g/mol:	548.298533
ΔH_f, kcal/mol:	-418.36
Dipole, Da:	9.24
IP(EA), eV:	-9.73(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,5S)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CCC3(C4CCC5(C(CCC5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O

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

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CCC3(C4CCC5(C(CCC5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):