N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide

C61H101N3O17 — CID 166008364

About N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide

N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide (PubChem CID 166008364) has the molecular formula C61H101N3O17 and a molecular weight of 1148.48 g/mol. Its IUPAC name is N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide
• PubChem CID: 166008364
• Molecular Formula: C61H101N3O17
• Molecular Weight: 1148.48 g/mol
• Exact Mass: 1147.71
• IUPAC Name: N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide
• SMILES: CCOCCOCCOCCNC(=O)CO/N=C1\[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC
• InChI: InChI=1S/C61H101N3O17/c1-12-76-28-29-78-31-30-77-27-25-62-54(67)38-79-63-55-43(6)32-39(2)18-14-13-15-19-40(3)51(73-9)36-47-23-21-45(8)61(72,81-47)58(69)59(70)64-26-17-16-20-48(64)60(71)80-52(42(5)34-46-22-24-49(65)53(35-46)74-10)37-50(66)41(4)33-44(7)56(68)57(55)75-11/h13-15,18-19,33,39,41-43,45-53,56-57,65-66,68,72H,12,16-17,20-32,34-38H2,1-11H3,(H,62,67)/b15-13+,18-14-,40-19+,44-33-,63-55+/t39-,41-,42-,43-,45-,46+,47+,48+,49-,50-,51+,52+,53-,56-,57+,61-/m1/s1
• InChIKey: SGSIEERVWFGIDG-IYDOQSKJSA-N
• XLogP: 5.96
• TPSA: 259.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.48
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The IUPAC name of N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide (CID 166008364) is N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide.

What is the SMILES notation for N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The canonical SMILES for N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide is CCOCCOCCOCCNC(=O)CO/N=C1\[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC.

What is the InChIKey of N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

The InChIKey is SGSIEERVWFGIDG-IYDOQSKJSA-N. The full InChI is InChI=1S/C61H101N3O17/c1-12-76-28-29-78-31-30-77-27-25-62-54(67)38-79-63-55-43(6)32-39(2)18-14-13-15-19-40(3)51(73-9)36-47-23-21-45(8)61(72,81-47)58(69)59(70)64-26-17-16-20-48(64)60(71)80-52(42(5)34-46-22-24-49(65)53(35-46)74-10)37-50(66)41(4)33-44(7)56(68)57(55)75-11/h13-15,18-19,33,39,41-43,45-53,56-57,65-66,68,72H,12,16-17,20-32,34-38H2,1-11H3,(H,62,67)/b15-13+,18-14-,40-19+,44-33-,63-55+/t39-,41-,42-,43-,45-,46+,47+,48+,49-,50-,51+,52+,53-,56-,57+,61-/m1/s1.

What are the key properties of N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide?

N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide has a molecular weight of 1148.48 g/mol, XLogP of 5.96, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetamide is sourced from PubChem (CID 166008364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).