methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate

C77H91N5O14 — CID 159493643

About methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate

methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate (PubChem CID 159493643) has the molecular formula C77H91N5O14 and a molecular weight of 1310.60 g/mol. Its IUPAC name is methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate
• PubChem CID: 159493643
• Molecular Formula: C77H91N5O14
• Molecular Weight: 1310.60 g/mol
• Exact Mass: 1309.66
• IUPAC Name: methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c([nH]c3ccccc3c1=O)O2.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN(C)C)O2
• InChI: InChI=1S/C41H51N3O7.C36H40N2O7/c1-43(2)18-11-19-49-38-31-15-9-10-17-34(31)42-39-32(38)16-6-4-5-14-28-22-36(28)51-37(45)24-33(29-20-26-12-7-8-13-27(26)21-29)40(46)44-25-30(50-39)23-35(44)41(47)48-3;1-43-36(42)30-18-25-20-38(30)35(41)28(24-15-21-9-5-6-10-22(21)16-24)19-32(39)45-31-17-23(31)11-3-2-4-13-27-33(40)26-12-7-8-14-29(26)37-34(27)44-25/h7-10,12-13,15,17,28-30,33,35-36H,4-6,11,14,16,18-25H2,1-3H3;5-10,12,14,23-25,28,30-31H,2-4,11,13,15-20H2,1H3,(H,37,40)/t28-,30-,33+,35+,36-;23-,25-,28+,30+,31-/m11/s1
• InChIKey: LYMTZOWZDOVWFL-SPTOTUOGSA-N
• XLogP: 10.07
• TPSA: 222.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.60
LogP ≤ 5	10.07
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate?

The IUPAC name of methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate (CID 159493643) is methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate.

What is the SMILES notation for methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate?

The canonical SMILES for methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c([nH]c3ccccc3c1=O)O2.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)CC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN(C)C)O2.

What is the InChIKey of methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate?

The InChIKey is LYMTZOWZDOVWFL-SPTOTUOGSA-N. The full InChI is InChI=1S/C41H51N3O7.C36H40N2O7/c1-43(2)18-11-19-49-38-31-15-9-10-17-34(31)42-39-32(38)16-6-4-5-14-28-22-36(28)51-37(45)24-33(29-20-26-12-7-8-13-27(26)21-29)40(46)44-25-30(50-39)23-35(44)41(47)48-3;1-43-36(42)30-18-25-20-38(30)35(41)28(24-15-21-9-5-6-10-22(21)16-24)19-32(39)45-31-17-23(31)11-3-2-4-13-27-33(40)26-12-7-8-14-29(26)37-34(27)44-25/h7-10,12-13,15,17,28-30,33,35-36H,4-6,11,14,16,18-25H2,1-3H3;5-10,12,14,23-25,28,30-31H,2-4,11,13,15-20H2,1H3,(H,37,40)/t28-,30-,33+,35+,36-;23-,25-,28+,30+,31-/m11/s1.

What are the key properties of methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate?

methyl (1R,18R,20R,24S,27S)-24-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate has a molecular weight of 1310.60 g/mol, XLogP of 10.07, 9 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-(2,3-dihydro-1H-inden-2-yl)-11-[3-(dimethylamino)propoxy]-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-(2,3-dihydro-1H-inden-2-yl)-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-tetraene-27-carboxylate is sourced from PubChem (CID 159493643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).