Geometry & MOs

Info

ID:	127580
PubChem CID:	51007055
Reduced:	Cl2N4O5H24C25 (1)
Stoich.:	A2B4C5D24E25 (1)
Weight, g/mol:	1253.406878
ΔH_f, kcal/mol:	-129.05
Dipole, Da:	4.88
IP(EA), eV:	-9.04(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45R,46S,47S,48S,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]benzoic 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

CC1([C@H]2CC[C@H]([C@@H]1C2)NC(=O)C3=C(C=CC(=C3)OC4=C(C=C(C=C4Cl)N5C(=O)NC(=O)C=N5)Cl)O)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@H]2CC[C@H]([C@@H]1C2)NC(=O)C3=C(C=CC(=C3)OC4=C(C=C(C=C4Cl)N5C(=O)NC(=O)C=N5)Cl)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):