methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

C53H62FN5O7 — CID 71459323

About methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (PubChem CID 71459323) has the molecular formula C53H62FN5O7 and a molecular weight of 900.10 g/mol. Its IUPAC name is methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• PubChem CID: 71459323
• Molecular Formula: C53H62FN5O7
• Molecular Weight: 900.10 g/mol
• Exact Mass: 899.46
• IUPAC Name: methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• SMILES: CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CCNC(=O)c5ccccc5F)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C53H62FN5O7/c1-7-33-26-34-29-52(49(62)65-6,44-36(18-24-58(30-33)31-34)35-14-10-12-17-41(35)56-44)39-27-38-42(28-43(39)64-5)57(4)47-51(38)21-25-59-23-13-19-50(8-2,46(51)59)48(66-32(3)60)53(47,63)20-22-55-45(61)37-15-9-11-16-40(37)54/h9-17,19,26-28,34,46-48,56,63H,7-8,18,20-25,29-31H2,1-6H3,(H,55,61)/t34-,46+,47-,48-,50-,51-,52+,53+/m1/s1
• InChIKey: VBXRRMFHTMCQGI-FZAHRCCUSA-N
• XLogP: 6.58
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.10
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The IUPAC name of methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (CID 71459323) is methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

What is the SMILES notation for methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The canonical SMILES for methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CCNC(=O)c5ccccc5F)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The InChIKey is VBXRRMFHTMCQGI-FZAHRCCUSA-N. The full InChI is InChI=1S/C53H62FN5O7/c1-7-33-26-34-29-52(49(62)65-6,44-36(18-24-58(30-33)31-34)35-14-10-12-17-41(35)56-44)39-27-38-42(28-43(39)64-5)57(4)47-51(38)21-25-59-23-13-19-50(8-2,46(51)59)48(66-32(3)60)53(47,63)20-22-55-45(61)37-15-9-11-16-40(37)54/h9-17,19,26-28,34,46-48,56,63H,7-8,18,20-25,29-31H2,1-6H3,(H,55,61)/t34-,46+,47-,48-,50-,51-,52+,53+/m1/s1.

What are the key properties of methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate has a molecular weight of 900.10 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is sourced from PubChem (CID 71459323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).