Geometry & MOs

Info

ID:	16150
PubChem CID:	460250
Reduced:	PN6O7C42H63 (1)
Stoich.:	AB6C7D42E63 (1)
Weight, g/mol:	794.449585
ΔH_f, kcal/mol:	-327.06
Dipole, Da:	6.8
IP(EA), eV:	-9.44(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate

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

CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(OCCC#N)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])C)C)C(C)C

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

CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(OCCC#N)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])C)C)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):