Geometry & MOs

Info

ID:	340114
PubChem CID:	127262123
Reduced:	ClO5N8C25H41 (1)
Stoich.:	AB5C8D25E41 (1)
Weight, g/mol:	504.392708
ΔH_f, kcal/mol:	-216.27
Dipole, Da:	2.79
IP(EA), eV:	-8.82(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-6-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

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@@H](C(=O)N([C@@H](CCCCN)C(=O)N)C(CCCN=C(N)N)C(=O)CCl)NC(=O)[C@H](CC1=CC=C(C=C1)O)N

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@@H](C(=O)N([C@@H](CCCCN)C(=O)N)C(CCCN=C(N)N)C(=O)CCl)NC(=O)[C@H](CC1=CC=C(C=C1)O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):