Geometry & MOs

Info

ID:	162443
PubChem CID:	57394672
Reduced:	S2O12N16C35H60 (1)
Stoich.:	A2B12C16D35E60 (1)
Weight, g/mol:	1117.494976
ΔH_f, kcal/mol:	-466.32
Dipole, Da:	13.17
IP(EA), eV:	-9.39(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)O)N)C(=O)NCC(=O)N)CCCN=C(N)N)CCCN=C(N)N)O

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@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)O)N)C(=O)NCC(=O)N)CCCN=C(N)N)CCCN=C(N)N)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@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)O)N)C(=O)NCC(=O)N)CCCN=C(N)N)CCCN=C(N)N)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):