Geometry & MOs

Info

ID:	323119
PubChem CID:	126672688
Reduced:	NH13C16 (2)
Stoich.:	AB13C16 (2)
Weight, g/mol:	645.496839
ΔH_f, kcal/mol:	123.76
Dipole, Da:	2.77
IP(EA), eV:	-8.01(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate

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

CC1(C=CC=CC1N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6N5)C7=CC=CC=C72)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

CC1(C=CC=CC1N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6N5)C7=CC=CC=C72)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):