Geometry & MOs

Info

ID:	325607
PubChem CID:	126684156
Reduced:	N4O8C39H58 (1)
Stoich.:	A4B8C39D58 (1)
Weight, g/mol:	963.520487
ΔH_f, kcal/mol:	-294.72
Dipole, Da:	5.08
IP(EA), eV:	-8.31(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-(4-quinolin-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

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

CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H](C[C@H](CCC(=O)O1)C)CCN2C=C(N=N2)C3=CC=C(C=C3)N)C)\C)COC4C(C(C(C(O4)C)O)OC)OC

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]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H](C[C@H](CCC(=O)O1)C)CCN2C=C(N=N2)C3=CC=C(C=C3)N)C)\C)COC4C(C(C(C(O4)C)O)OC)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):