Geometry & MOs

Info

ID:

47590

PubChem CID:

10534502

Reduced:

P2N15O16C62H83 (1)

Stoich.:

A2B15C16D62E83 (1)

Weight, g/mol:

1358.793523

ΔHf, kcal/mol:

-652.09

Dipole, Da:

2.4

IP(EA), eV:

 -8.85(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12S,19S)-12-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-9-benzyl-N-[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-[3-(diaminomethylideneamino)propyl]-6-(2-methylpropyl)-2,5,8,11,13-pentaoxo-1,4,7,10,14-pentazacyclononadecane-19-carboxamide

Drug info:

PubChemData

Smile

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OC(=O)CCC(=O)OC[C@@H]4C[C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OC[C@@H]7C[C@H]([C@@H](O7)N8C=NC9=C(N=CN=C98)N)OP(=O)(O)OC[C@@H]1C[C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)C

DOS

IR

Vibrations