methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate

C45H60N4O7 — CID 71577833

About methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate

methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate (PubChem CID 71577833) has the molecular formula C45H60N4O7 and a molecular weight of 769.00 g/mol. Its IUPAC name is methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate
• PubChem CID: 71577833
• Molecular Formula: C45H60N4O7
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.45
• IUPAC Name: methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCCN4CCC[C@@](CC)(C[C@]3(O)C(=O)OC)[C@H]45)C2)C1
• InChI: InChI=1S/C45H60N4O7/c1-7-41-16-11-18-49-19-12-17-43(37(41)49)31-21-32(35(54-4)22-34(31)47(3)38(43)45(53,26-41)40(51)56-6)44(39(50)55-5)24-28-23-42(52,8-2)27-48(25-28)20-15-30-29-13-9-10-14-33(29)46-36(30)44/h9-10,13-14,21-22,28,37-38,46,52-53H,7-8,11-12,15-20,23-27H2,1-6H3/t28-,37+,38-,41+,42+,43-,44+,45-/m1/s1
• InChIKey: FEVLRHPIEHTCME-ASWARYRYSA-N
• XLogP: 5.06
• TPSA: 127.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate (CID 71577833) is methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCCN4CCC[C@@](CC)(C[C@]3(O)C(=O)OC)[C@H]45)C2)C1.

What is the InChIKey of methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate?

The InChIKey is FEVLRHPIEHTCME-ASWARYRYSA-N. The full InChI is InChI=1S/C45H60N4O7/c1-7-41-16-11-18-49-19-12-17-43(37(41)49)31-21-32(35(54-4)22-34(31)47(3)38(43)45(53,26-41)40(51)56-6)44(39(50)55-5)24-28-23-42(52,8-2)27-48(25-28)20-15-30-29-13-9-10-14-33(29)46-36(30)44/h9-10,13-14,21-22,28,37-38,46,52-53H,7-8,11-12,15-20,23-27H2,1-6H3/t28-,37+,38-,41+,42+,43-,44+,45-/m1/s1.

What are the key properties of methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate?

methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate has a molecular weight of 769.00 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10R,12S,20S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.7.1.01,9.02,7.016,20]icosa-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 71577833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).