Geometry & MOs

Info

ID:	84370
PubChem CID:	49866067
Reduced:	NOC16H28 (2)
Stoich.:	ABC16D28 (2)
Weight, g/mol:	544.460394
ΔH_f, kcal/mol:	-129.78
Dipole, Da:	5.53
IP(EA), eV:	-8.96(0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-9-(2-hydroxyethylamino)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enylamino]ethanol

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@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(C5(C)C)N)C)C)C(=C)CNCCO)CO

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@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(C5(C)C)N)C)C)C(=C)CNCCO)CO

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):