Geometry & MOs

Info

ID:

328367

PubChem CID:

126701201

Reduced:

SO11N12C34H40 (1)

Stoich.:

AB11C12D34E40 (1)

Weight, g/mol:

1508.554973

ΔHf, kcal/mol:

-353.12

Dipole, Da:

8.29

IP(EA), eV:

 -9.22(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[[(7R,8R,17S,18S)-12-acetyl-18-[3-[2-[[(2R)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxo-4-(2-sulfoethylamino)butanoyl]amino]-2-carboxyethyl]disulfanyl]ethylamino]-3-oxopropyl]-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carbonyl]amino]-trimethylazanium

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)N[C@@H](CC(=O)NCCS(=O)(=O)O)C(=O)NCCOC2=CC=C(C=C2)C(=N)N)C(=O)O)NCC3=CN=C4C(=N3)C(=O)N=C(N4)N

DOS

IR

Vibrations