tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane

C118H175N9O21 — CID 159247641

About tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane

tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane (PubChem CID 159247641) has the molecular formula C118H175N9O21 and a molecular weight of 2055.74 g/mol. Its IUPAC name is tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane.

Molecular Properties

• Compound Name: tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane
• PubChem CID: 159247641
• Molecular Formula: C118H175N9O21
• Molecular Weight: 2055.74 g/mol
• Exact Mass: 2054.29
• IUPAC Name: tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane
• SMILES: C.C.C.C.C.C.C=CCCC[C@H]1[C@@H]2C[C@@H]2C[C@@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@@H]4C[C@@H]4[C@H]2CCC/C=C/3)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@@H]4C[C@@H]4[C@H]2CCCCC3)[C@H](C(=O)O)[C@@H]1C
• InChI: InChI=1S/C40H55N3O7.C38H51N3O7.C34H45N3O7.6CH4/c1-11-13-14-15-26-27-18-24(27)19-32(26)48-34(44)21-28(39(4,5)6)37(45)43-22-33(23(3)35(43)38(46)50-40(7,8)9)49-36-29(12-2)41-30-17-16-25(47-10)20-31(30)42-36;1-21-31-20-41(33(21)36(44)48-38(5,6)7)35(43)26(37(2,3)4)19-32(42)46-30-17-22-16-25(22)24(30)12-10-9-11-13-28-34(47-31)40-29-18-23(45-8)14-15-27(29)39-28;1-18-28-17-37(30(18)33(40)41)32(39)23(34(2,3)4)16-29(38)43-27-14-19-13-22(19)21(27)9-7-6-8-10-25-31(44-28)36-26-15-20(42-5)11-12-24(26)35-25;;;;;;/h11-12,16-17,20,23-24,26-28,32-33,35H,1-2,13-15,18-19,21-22H2,3-10H3;11,13-15,18,21-22,24-26,30-31,33H,9-10,12,16-17,19-20H2,1-8H3;11-12,15,18-19,21-23,27-28,30H,6-10,13-14,16-17H2,1-5H3,(H,40,41);6*1H4/b;13-11+;;;;;;;/t23-,24-,26+,27-,28-,32+,33+,35+;21-,22+,24-,25+,26-,30-,31+,33+;18-,19+,21-,22+,23-,27-,28+,30+;;;;;;/m111....../s1
• InChIKey: KUWOFPUOMXEEEV-MRDNCGKMSA-N
• XLogP: 22.46
• TPSA: 362.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.74
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane?

The IUPAC name of tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane (CID 159247641) is tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane.

What is the SMILES notation for tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane?

The canonical SMILES for tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane is C.C.C.C.C.C.C=CCCC[C@H]1[C@@H]2C[C@@H]2C[C@@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@@H]4C[C@@H]4[C@H]2CCC/C=C/3)[C@H](C(=O)OC(C)(C)C)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@@H]4C[C@@H]4[C@H]2CCCCC3)[C@H](C(=O)O)[C@@H]1C.

What is the InChIKey of tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane?

The InChIKey is KUWOFPUOMXEEEV-MRDNCGKMSA-N. The full InChI is InChI=1S/C40H55N3O7.C38H51N3O7.C34H45N3O7.6CH4/c1-11-13-14-15-26-27-18-24(27)19-32(26)48-34(44)21-28(39(4,5)6)37(45)43-22-33(23(3)35(43)38(46)50-40(7,8)9)49-36-29(12-2)41-30-17-16-25(47-10)20-31(30)42-36;1-21-31-20-41(33(21)36(44)48-38(5,6)7)35(43)26(37(2,3)4)19-32(42)46-30-17-22-16-25(22)24(30)12-10-9-11-13-28-34(47-31)40-29-18-23(45-8)14-15-27(29)39-28;1-18-28-17-37(30(18)33(40)41)32(39)23(34(2,3)4)16-29(38)43-27-14-19-13-22(19)21(27)9-7-6-8-10-25-31(44-28)36-26-15-20(42-5)11-12-24(26)35-25;;;;;;/h11-12,16-17,20,23-24,26-28,32-33,35H,1-2,13-15,18-19,21-22H2,3-10H3;11,13-15,18,21-22,24-26,30-31,33H,9-10,12,16-17,19-20H2,1-8H3;11-12,15,18-19,21-23,27-28,30H,6-10,13-14,16-17H2,1-5H3,(H,40,41);6*1H4/b;13-11+;;;;;;;/t23-,24-,26+,27-,28-,32+,33+,35+;21-,22+,24-,25+,26-,30-,31+,33+;18-,19+,21-,22+,23-,27-,28+,30+;;;;;;/m111....../s1.

What are the key properties of tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane?

tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane has a molecular weight of 2055.74 g/mol, XLogP of 22.46, 17 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane is sourced from PubChem (CID 159247641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).