Geometry & MOs

Info

ID:	46960
PubChem CID:	10528664
Reduced:	O4C31H42 (1)
Stoich.:	A4B31C42 (1)
Weight, g/mol:	478.365825
ΔH_f, kcal/mol:	-155.07
Dipole, Da:	1.42
IP(EA), eV:	-8.92(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-8-one

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@]12CC[C@@](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C5(OCCO5)C)C)(C#CC6=CC=C(C=C6)O)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@]12CC[C@@](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C5(OCCO5)C)C)(C#CC6=CC=C(C=C6)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):