Geometry & MOs

Info

ID:	134394
PubChem CID:	51689690
Reduced:	NSO6C24H25 (1)
Stoich.:	ABC6D24E25 (1)
Weight, g/mol:	468.347769
ΔH_f, kcal/mol:	-192.57
Dipole, Da:	9.72
IP(EA), eV:	-8.73(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(1R,3aR,5aR,5bR,7aR,9Z,11aR,11bR,13aS,13bS)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-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

CCOC(=O)[C@H]1[C@@H](CC2=C(C1=O)[C@@H](C(=C(N2)C)C(=O)OCC)C3=CC=CS3)C4=CC=CO4

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

CCOC(=O)[C@H]1[C@@H](CC2=C(C1=O)[C@@H](C(=C(N2)C)C(=O)OCC)C3=CC=CS3)C4=CC=CO4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):