methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate

C74H95N5O14 — CID 162028597

About methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate

methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate (PubChem CID 162028597) has the molecular formula C74H95N5O14 and a molecular weight of 1278.59 g/mol. Its IUPAC name is methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate
• PubChem CID: 162028597
• Molecular Formula: C74H95N5O14
• Molecular Weight: 1278.59 g/mol
• Exact Mass: 1277.69
• IUPAC Name: methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)CC(=O)O[C@@H]1C[C@H]1CCCC#Cc1c([nH]c3ccccc3c1=O)O2.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1)O2
• InChI: InChI=1S/C40H55N3O7.C34H40N2O7/c1-40(18-10-5-11-19-40)31-24-35(44)50-34-22-26(34)12-6-4-7-14-30-36(48-27-16-20-42(2)21-17-27)29-13-8-9-15-32(29)41-37(30)49-28-23-33(39(46)47-3)43(25-28)38(31)45;1-34(15-9-4-10-16-34)25-19-29(37)43-28-17-21(28)11-5-3-6-13-24-30(38)23-12-7-8-14-26(23)35-31(24)42-22-18-27(33(40)41-2)36(20-22)32(25)39/h8-9,13,15,26-28,31,33-34H,4-7,10-12,14,16-25H2,1-3H3;7-8,12,14,21-22,25,27-28H,3-5,9-11,15-20H2,1-2H3,(H,35,38)/t26-,28-,31-,33+,34-;21-,22-,25-,27+,28-/m11/s1
• InChIKey: YVSICEMJGJNBQY-LVNPUDFNSA-N
• XLogP: 10.75
• TPSA: 222.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.59
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate?

The IUPAC name of methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate (CID 162028597) is methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate.

What is the SMILES notation for methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate?

The canonical SMILES for methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)CC(=O)O[C@@H]1C[C@H]1CCCC#Cc1c([nH]c3ccccc3c1=O)O2.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1)O2.

What is the InChIKey of methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate?

The InChIKey is YVSICEMJGJNBQY-LVNPUDFNSA-N. The full InChI is InChI=1S/C40H55N3O7.C34H40N2O7/c1-40(18-10-5-11-19-40)31-24-35(44)50-34-22-26(34)12-6-4-7-14-30-36(48-27-16-20-42(2)21-17-27)29-13-8-9-15-32(29)41-37(30)49-28-23-33(39(46)47-3)43(25-28)38(31)45;1-34(15-9-4-10-16-34)25-19-29(37)43-28-17-21(28)11-5-3-6-13-24-30(38)23-12-7-8-14-26(23)35-31(24)42-22-18-27(33(40)41-2)36(20-22)32(25)39/h8-9,13,15,26-28,31,33-34H,4-7,10-12,14,16-25H2,1-3H3;7-8,12,14,21-22,25,27-28H,3-5,9-11,15-20H2,1-2H3,(H,35,38)/t26-,28-,31-,33+,34-;21-,22-,25-,27+,28-/m11/s1.

What are the key properties of methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate?

methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate has a molecular weight of 1278.59 g/mol, XLogP of 10.75, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11-(1-methylpiperidin-4-yl)oxy-22,25-dioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxylate;methyl (1R,18R,20R,24S,27S)-24-(1-methylcyclohexyl)-11,22,25-trioxo-2,21-dioxa-4,26-diazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),5,7,9-tetraen-13-yne-27-carboxylate is sourced from PubChem (CID 162028597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).