methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate

C58H59N7O9 — CID 174040653

About methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate

methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 174040653) has the molecular formula C58H59N7O9 and a molecular weight of 998.15 g/mol. Its IUPAC name is methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 174040653
• Molecular Formula: C58H59N7O9
• Molecular Weight: 998.15 g/mol
• Exact Mass: 997.44
• IUPAC Name: methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(=C3C4=NC(/C=c5\[nH]c(c(C)c5CC)=C2)C(C)=C4C(=O)C3C(=O)OC)[C@@H](CCC(=O)O[C@@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4cc(O)c(CN(C)C)cc4nc3-2)[C@@H]1C
• InChI: InChI=1S/C58H59N7O9/c1-11-33-26(4)38-20-40-28(6)35(52(61-40)49-50(56(70)72-10)54(68)48-29(7)41(62-53(48)49)22-44-34(12-2)27(5)39(60-44)21-43(33)59-38)14-15-47(67)74-58(13-3)37-19-45-51-32(24-65(45)55(69)36(37)25-73-57(58)71)16-30-18-46(66)31(23-64(8)9)17-42(30)63-51/h11,16-22,28,35,41,50,59-61,66H,1,12-15,23-25H2,2-10H3/b39-21?,40-20-,44-22-,52-49?/t28-,35-,41?,50?,58+/m0/s1
• InChIKey: SWFKKJRVNDEWSH-HBKPQGQUSA-N
• XLogP: 5.94
• TPSA: 210.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.15
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate (CID 174040653) is methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\NC(=C3C4=NC(/C=c5\[nH]c(c(C)c5CC)=C2)C(C)=C4C(=O)C3C(=O)OC)[C@@H](CCC(=O)O[C@@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4cc(O)c(CN(C)C)cc4nc3-2)[C@@H]1C.

What is the InChIKey of methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is SWFKKJRVNDEWSH-HBKPQGQUSA-N. The full InChI is InChI=1S/C58H59N7O9/c1-11-33-26(4)38-20-40-28(6)35(52(61-40)49-50(56(70)72-10)54(68)48-29(7)41(62-53(48)49)22-44-34(12-2)27(5)39(60-44)21-43(33)59-38)14-15-47(67)74-58(13-3)37-19-45-51-32(24-65(45)55(69)36(37)25-73-57(58)71)16-30-18-46(66)31(23-64(8)9)17-42(30)63-51/h11,16-22,28,35,41,50,59-61,66H,1,12-15,23-25H2,2-10H3/b39-21?,40-20-,44-22-,52-49?/t28-,35-,41?,50?,58+/m0/s1.

What are the key properties of methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate?

methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 998.15 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9Z,19Z,21S,22S)-22-[3-[[(19R)-6-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl]oxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 174040653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).