(1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione

C64H84N6O7 — CID 163179137

About (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione

(1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione (PubChem CID 163179137) has the molecular formula C64H84N6O7 and a molecular weight of 1049.41 g/mol. Its IUPAC name is (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione.

Molecular Properties

• Compound Name: (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione
• PubChem CID: 163179137
• Molecular Formula: C64H84N6O7
• Molecular Weight: 1049.41 g/mol
• Exact Mass: 1048.64
• IUPAC Name: (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione
• SMILES: CCNC12C=C3C=CCC4CCCCC5(C)CC6=CNC7NCCC(CC7=C6)C6CC(O)CC(C6C1)C(OC(=O)C16OC1(C/C(CO)=C(/C)CCC1=CCNC7=C1CCC(NC)N7)C(=O)c1cccc(c1C6=O)C5)C2CC34
• InChI: InChI=1S/C64H84N6O7/c1-5-69-62-31-41-12-8-11-38-10-6-7-21-61(3)29-37-24-43-25-40(20-23-66-58(43)68-34-37)49-26-45(72)27-50(51(49)33-62)55(52(62)28-48(38)41)76-60(75)64-57(74)54-42(30-61)13-9-14-47(54)56(73)63(64,77-64)32-44(35-71)36(2)15-16-39-19-22-67-59-46(39)17-18-53(65-4)70-59/h8-9,12-14,19,24,31,34,38,40,45,48-53,55,58,65-72H,5-7,10-11,15-18,20-23,25-30,32-33,35H2,1-4H3/b44-36+
• InChIKey: YKRRILQABOVGOM-XKKMXDRASA-N
• XLogP: 7.79
• TPSA: 185.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.41
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione?

The IUPAC name of (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione (CID 163179137) is (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione.

What is the SMILES notation for (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione?

The canonical SMILES for (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione is CCNC12C=C3C=CCC4CCCCC5(C)CC6=CNC7NCCC(CC7=C6)C6CC(O)CC(C6C1)C(OC(=O)C16OC1(C/C(CO)=C(/C)CCC1=CCNC7=C1CCC(NC)N7)C(=O)c1cccc(c1C6=O)C5)C2CC34.

What is the InChIKey of (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione?

The InChIKey is YKRRILQABOVGOM-XKKMXDRASA-N. The full InChI is InChI=1S/C64H84N6O7/c1-5-69-62-31-41-12-8-11-38-10-6-7-21-61(3)29-37-24-43-25-40(20-23-66-58(43)68-34-37)49-26-45(72)27-50(51(49)33-62)55(52(62)28-48(38)41)76-60(75)64-57(74)54-42(30-61)13-9-14-47(54)56(73)63(64,77-64)32-44(35-71)36(2)15-16-39-19-22-67-59-46(39)17-18-53(65-4)70-59/h8-9,12-14,19,24,31,34,38,40,45,48-53,55,58,65-72H,5-7,10-11,15-18,20-23,25-30,32-33,35H2,1-4H3/b44-36+.

What are the key properties of (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione?

(1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione has a molecular weight of 1049.41 g/mol, XLogP of 7.79, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione is sourced from PubChem (CID 163179137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).