(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate

C99H143N13O27S3 — CID 159179880

About (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate

(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate (PubChem CID 159179880) has the molecular formula C99H143N13O27S3 and a molecular weight of 2043.50 g/mol. Its IUPAC name is (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate
• PubChem CID: 159179880
• Molecular Formula: C99H143N13O27S3
• Molecular Weight: 2043.50 g/mol
• Exact Mass: 2041.94
• IUPAC Name: (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate
• SMILES: CCOCO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCN(C)C(=O)[C@@H]2C1.CCOCO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@H]3/C=C\CCCCN(C)C(=O)[C@@H]2C1.CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](O)C[C@H]2C1=O.COc1ccc(C#N)cc1NC(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCN(C)C(=O)[C@@H]2C1
• InChI: InChI=1S/C31H39N5O8S.C25H39N3O7S.C22H33N3O6S.C21H32N2O6/c1-30(11-12-30)45(41,42)35-28(39)31-17-20(31)8-6-4-5-7-13-36(2)27(38)23-16-21(15-22(23)26(37)34-31)44-29(40)33-24-14-19(18-32)9-10-25(24)43-3;1-4-34-16-35-18-13-19-20(14-18)22(30)28(3)12-8-6-5-7-9-17-15-25(17,26-21(19)29)23(31)27-36(32,33)24(2)10-11-24;1-21(8-9-21)32(30,31)24-20(29)22-13-14(22)7-5-3-4-6-10-25(2)19(28)17-12-15(26)11-16(17)18(27)23-22;1-3-28-13-29-15-10-16-17(11-15)19(25)23(2)9-7-5-4-6-8-14-12-21(14,20(26)27)22-18(16)24/h6,8-10,14,20-23H,4-5,7,11-13,15-17H2,1-3H3,(H,33,40)(H,34,37)(H,35,39);7,9,17-20H,4-6,8,10-16H2,1-3H3,(H,26,29)(H,27,31);5,7,14-17,26H,3-4,6,8-13H2,1-2H3,(H,23,27)(H,24,29);6,8,14-17H,3-5,7,9-13H2,1-2H3,(H,22,24)(H,26,27)/b8-6-;9-7-;7-5-;8-6-/t20-,21-,22-,23-,31-;17-,18-,19-,20-,25-;14-,15-,16-,17-,22-;14-,15-,16-,17-,21-/m1111/s1
• InChIKey: KMTFKFLORGSMCU-QETZUQFHSA-N
• XLogP: 6.04
• TPSA: 553.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2043.50
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate?

The IUPAC name of (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate (CID 159179880) is (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate.

What is the SMILES notation for (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate?

The canonical SMILES for (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate is CCOCO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCN(C)C(=O)[C@@H]2C1.CCOCO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)O)C[C@H]3/C=C\CCCCN(C)C(=O)[C@@H]2C1.CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](O)C[C@H]2C1=O.COc1ccc(C#N)cc1NC(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCN(C)C(=O)[C@@H]2C1.

What is the InChIKey of (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate?

The InChIKey is KMTFKFLORGSMCU-QETZUQFHSA-N. The full InChI is InChI=1S/C31H39N5O8S.C25H39N3O7S.C22H33N3O6S.C21H32N2O6/c1-30(11-12-30)45(41,42)35-28(39)31-17-20(31)8-6-4-5-7-13-36(2)27(38)23-16-21(15-22(23)26(37)34-31)44-29(40)33-24-14-19(18-32)9-10-25(24)43-3;1-4-34-16-35-18-13-19-20(14-18)22(30)28(3)12-8-6-5-7-9-17-15-25(17,26-21(19)29)23(31)27-36(32,33)24(2)10-11-24;1-21(8-9-21)32(30,31)24-20(29)22-13-14(22)7-5-3-4-6-10-25(2)19(28)17-12-15(26)11-16(17)18(27)23-22;1-3-28-13-29-15-10-16-17(11-15)19(25)23(2)9-7-5-4-6-8-14-12-21(14,20(26)27)22-18(16)24/h6,8-10,14,20-23H,4-5,7,11-13,15-17H2,1-3H3,(H,33,40)(H,34,37)(H,35,39);7,9,17-20H,4-6,8,10-16H2,1-3H3,(H,26,29)(H,27,31);5,7,14-17,26H,3-4,6,8-13H2,1-2H3,(H,23,27)(H,24,29);6,8,14-17H,3-5,7,9-13H2,1-2H3,(H,22,24)(H,26,27)/b8-6-;9-7-;7-5-;8-6-/t20-,21-,22-,23-,31-;17-,18-,19-,20-,25-;14-,15-,16-,17-,22-;14-,15-,16-,17-,21-/m1111/s1.

What are the key properties of (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate?

(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate has a molecular weight of 2043.50 g/mol, XLogP of 6.04, 21 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid;(1R,4R,6S,7Z,15R,17R)-17-(ethoxymethoxy)-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;(1R,4R,6S,7Z,15R,17R)-17-hydroxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;[(1R,4R,6S,7Z,15R,17R)-13-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(5-cyano-2-methoxyphenyl)carbamate is sourced from PubChem (CID 159179880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).