Geometry & MOs

Info

ID:	298159
PubChem CID:	117647841
Reduced:	ClN4O5C23H31 (1)
Stoich.:	AB4C5D23E31 (1)
Weight, g/mol:	684.20542
ΔH_f, kcal/mol:	-235.89
Dipole, Da:	6.41
IP(EA), eV:	-9.02(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,3R,4R)-3-[3-(3,4-diacetyloxyphenyl)propanoyloxy]-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxy-1-hydroxycyclohexane-1-carboxylate

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

CC1C(CC(=O)O1)NC(=O)C2CCCN2C(=O)C(C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)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

CC1C(CC(=O)O1)NC(=O)C2CCCN2C(=O)C(C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):