N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]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

C63H105N3O18 — CID 166008408

About N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]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-(2-ethoxyethoxy)ethoxy]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 166008408) has the molecular formula C63H105N3O18 and a molecular weight of 1192.54 g/mol. Its IUPAC name is N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]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-(2-ethoxyethoxy)ethoxy]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: 166008408
• Molecular Formula: C63H105N3O18
• Molecular Weight: 1192.54 g/mol
• Exact Mass: 1191.74
• IUPAC Name: N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]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: CCOCCOCCOCCOCCNC(=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/C63H105N3O18/c1-12-78-28-29-80-32-33-81-31-30-79-27-25-64-56(69)40-82-65-57-45(6)34-41(2)18-14-13-15-19-42(3)53(75-9)38-49-23-21-47(8)63(74,84-49)60(71)61(72)66-26-17-16-20-50(66)62(73)83-54(44(5)36-48-22-24-51(67)55(37-48)76-10)39-52(68)43(4)35-46(7)58(70)59(57)77-11/h13-15,18-19,35,41,43-45,47-55,58-59,67-68,70,74H,12,16-17,20-34,36-40H2,1-11H3,(H,64,69)/b15-13+,18-14-,42-19+,46-35-,65-57+/t41-,43-,44-,45-,47-,48+,49+,50+,51-,52-,53+,54+,55-,58-,59+,63-/m1/s1
• InChIKey: WESSRQCTSWTRLG-MLGOAMRPSA-N
• XLogP: 5.98
• TPSA: 269.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-(2-ethoxyethoxy)ethoxy]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-(2-ethoxyethoxy)ethoxy]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 166008408) is N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]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-(2-ethoxyethoxy)ethoxy]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-(2-ethoxyethoxy)ethoxy]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 CCOCCOCCOCCOCCNC(=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-(2-ethoxyethoxy)ethoxy]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 WESSRQCTSWTRLG-MLGOAMRPSA-N. The full InChI is InChI=1S/C63H105N3O18/c1-12-78-28-29-80-32-33-81-31-30-79-27-25-64-56(69)40-82-65-57-45(6)34-41(2)18-14-13-15-19-42(3)53(75-9)38-49-23-21-47(8)63(74,84-49)60(71)61(72)66-26-17-16-20-50(66)62(73)83-54(44(5)36-48-22-24-51(67)55(37-48)76-10)39-52(68)43(4)35-46(7)58(70)59(57)77-11/h13-15,18-19,35,41,43-45,47-55,58-59,67-68,70,74H,12,16-17,20-34,36-40H2,1-11H3,(H,64,69)/b15-13+,18-14-,42-19+,46-35-,65-57+/t41-,43-,44-,45-,47-,48+,49+,50+,51-,52-,53+,54+,55-,58-,59+,63-/m1/s1.

What are the key properties of N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]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-(2-ethoxyethoxy)ethoxy]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 1192.54 g/mol, XLogP of 5.98, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]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 166008408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).