methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate

C69H75FN6O10 — CID 161412262

About methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate

methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate (PubChem CID 161412262) has the molecular formula C69H75FN6O10 and a molecular weight of 1167.39 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
• PubChem CID: 161412262
• Molecular Formula: C69H75FN6O10
• Molecular Weight: 1167.39 g/mol
• Exact Mass: 1166.55
• IUPAC Name: methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
• SMILES: COC(=O)C1=CN2CCc3c([nH]c4c(F)cccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.COC(=O)C1=CN2CCc3c([nH]c4ccc(OCc5ccccc5)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2[C@@H]2C[C@@H](O)C[C@H]12
• InChI: InChI=1S/C28H30N2O4.C21H23FN2O3.C20H22N2O3/c1-16-24(31)13-21-22(28(32)33-2)14-30-11-10-19-20-12-18(34-15-17-6-4-3-5-7-17)8-9-23(20)29-26(19)27(30)25(16)21;1-10-16(25)8-13-14(21(26)27-2)9-24-7-6-12-11-4-3-5-15(22)18(11)23-19(12)20(24)17(10)13;1-25-20(24)16-10-22-7-6-13-12-4-2-3-5-17(12)21-18(13)19(22)15-9-11(23)8-14(15)16/h3-9,12,14,16,21,24-25,27,29,31H,10-11,13,15H2,1-2H3;3-5,9-10,13,16-17,20,23,25H,6-8H2,1-2H3;2-5,10-11,14-15,19,21,23H,6-9H2,1H3/t16-,21+,24-,25+,27-;10-,13+,16-,17+,20-;11-,14-,15+,19-/m000/s1
• InChIKey: VVPWWNRQBSCXOK-UBTXNVFLSA-N
• XLogP: 9.78
• TPSA: 205.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.39
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate (CID 161412262) is methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate is COC(=O)C1=CN2CCc3c([nH]c4c(F)cccc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.COC(=O)C1=CN2CCc3c([nH]c4ccc(OCc5ccccc5)cc34)[C@@H]2[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12.COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@H]2[C@@H]2C[C@@H](O)C[C@H]12.

What is the InChIKey of methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate?

The InChIKey is VVPWWNRQBSCXOK-UBTXNVFLSA-N. The full InChI is InChI=1S/C28H30N2O4.C21H23FN2O3.C20H22N2O3/c1-16-24(31)13-21-22(28(32)33-2)14-30-11-10-19-20-12-18(34-15-17-6-4-3-5-7-17)8-9-23(20)29-26(19)27(30)25(16)21;1-10-16(25)8-13-14(21(26)27-2)9-24-7-6-12-11-4-3-5-15(22)18(11)23-19(12)20(24)17(10)13;1-25-20(24)16-10-22-7-6-13-12-4-2-3-5-17(12)21-18(13)19(22)15-9-11(23)8-14(15)16/h3-9,12,14,16,21,24-25,27,29,31H,10-11,13,15H2,1-2H3;3-5,9-10,13,16-17,20,23,25H,6-8H2,1-2H3;2-5,10-11,14-15,19,21,23H,6-9H2,1H3/t16-,21+,24-,25+,27-;10-,13+,16-,17+,20-;11-,14-,15+,19-/m000/s1.

What are the key properties of methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate?

methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate has a molecular weight of 1167.39 g/mol, XLogP of 9.78, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5S,7S)-18-fluoro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate;methyl (2S,3R,5S,7S)-5-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14,16,18-pentaene-8-carboxylate;methyl (2S,3S,4R,5S,7S)-5-hydroxy-4-methyl-16-phenylmethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate is sourced from PubChem (CID 161412262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).