5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C45H54N8O10 — CID 58903943

About 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58903943) has the molecular formula C45H54N8O10 and a molecular weight of 866.97 g/mol. Its IUPAC name is 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 58903943
• Molecular Formula: C45H54N8O10
• Molecular Weight: 866.97 g/mol
• Exact Mass: 866.40
• IUPAC Name: 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CN[C@@H](O)[C@H](Cc1ncc[nH]1)N[C@H](O)[C@H](Cc1ccccc1)N[C@@H](O)CN[C@H](O)CCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C45H54N8O10/c1-46-42(58)35(24-38-47-18-19-48-38)53-43(59)34(20-26-8-4-2-5-9-26)52-40(57)25-50-39(56)10-6-3-7-17-49-45(62)51-27-11-14-30(33(21-27)44(60)61)41-31-15-12-28(54)22-36(31)63-37-23-29(55)13-16-32(37)41/h2,4-5,8-9,11-16,18-19,21-23,34-35,39-40,42-43,46,50,52-54,56-59H,3,6-7,10,17,20,24-25H2,1H3,(H,47,48)(H,60,61)(H2,49,51,62)/t34-,35-,39+,40-,42-,43+/m0/s1
• InChIKey: QMQDTIWMQGDSDJ-YQJZTXGNSA-N
• XLogP: 2.86
• TPSA: 286.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.97
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 58903943) is 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CN[C@@H](O)[C@H](Cc1ncc[nH]1)N[C@H](O)[C@H](Cc1ccccc1)N[C@@H](O)CN[C@H](O)CCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is QMQDTIWMQGDSDJ-YQJZTXGNSA-N. The full InChI is InChI=1S/C45H54N8O10/c1-46-42(58)35(24-38-47-18-19-48-38)53-43(59)34(20-26-8-4-2-5-9-26)52-40(57)25-50-39(56)10-6-3-7-17-49-45(62)51-27-11-14-30(33(21-27)44(60)61)41-31-15-12-28(54)22-36(31)63-37-23-29(55)13-16-32(37)41/h2,4-5,8-9,11-16,18-19,21-23,34-35,39-40,42-43,46,50,52-54,56-59H,3,6-7,10,17,20,24-25H2,1H3,(H,47,48)(H,60,61)(H2,49,51,62)/t34-,35-,39+,40-,42-,43+/m0/s1.

What are the key properties of 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 866.97 g/mol, XLogP of 2.86, 23 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(6R)-6-hydroxy-6-[[(2S)-2-hydroxy-2-[[(1R,2S)-1-hydroxy-1-[[(1S,2S)-1-hydroxy-3-(1H-imidazol-2-yl)-1-(methylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]hexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58903943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).