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

C62H105N3O17 — CID 174075618

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

N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide (PubChem CID 174075618) has the molecular formula C62H105N3O17 and a molecular weight of 1164.53 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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide
• PubChem CID: 174075618
• Molecular Formula: C62H105N3O17
• Molecular Weight: 1164.53 g/mol
• Exact Mass: 1163.74
• IUPAC Name: N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide
• SMILES: CCOCCOCCOCCNC(=O)CO/N=C1\[C@H](C)C[C@H](C)C(C)CC=CC=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]2CCC(O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC
• InChI: InChI=1S/C62H105N3O17/c1-13-77-28-29-79-31-30-78-27-25-63-55(68)38-80-64-56-44(7)32-41(4)39(2)18-14-15-19-40(3)52(74-10)36-48-23-21-46(9)62(73,82-48)59(70)60(71)65-26-17-16-20-49(65)61(72)81-53(43(6)34-47-22-24-50(66)54(35-47)75-11)37-51(67)42(5)33-45(8)57(69)58(56)76-12/h14-15,19,33,39,41-44,46-54,57-58,66-67,69,73H,13,16-18,20-32,34-38H2,1-12H3,(H,63,68)/b15-14?,40-19?,45-33-,64-56+/t39?,41-,42+,43+,44+,46+,47-,48-,49-,50?,51+,52-,53-,54+,57+,58-,62+/m0/s1
• InChIKey: MJJCJJRKORKIAQ-VSZZMTMZSA-N
• XLogP: 6.43
• TPSA: 259.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.53
LogP ≤ 5	6.43
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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide (CID 174075618) is N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide is CCOCCOCCOCCNC(=O)CO/N=C1\[C@H](C)C[C@H](C)C(C)CC=CC=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]2CCC(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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide?

The InChIKey is MJJCJJRKORKIAQ-VSZZMTMZSA-N. The full InChI is InChI=1S/C62H105N3O17/c1-13-77-28-29-79-31-30-78-27-25-63-55(68)38-80-64-56-44(7)32-41(4)39(2)18-14-15-19-40(3)52(74-10)36-48-23-21-46(9)62(73,82-48)59(70)60(71)65-26-17-16-20-49(65)61(72)81-53(43(6)34-47-22-24-50(66)54(35-47)75-11)37-51(67)42(5)33-45(8)57(69)58(56)76-12/h14-15,19,33,39,41-44,46-54,57-58,66-67,69,73H,13,16-18,20-32,34-38H2,1-12H3,(H,63,68)/b15-14?,40-19?,45-33-,64-56+/t39?,41-,42+,43+,44+,46+,47-,48-,49-,50?,51+,52-,53-,54+,57+,58-,62+/m0/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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide?

N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2-[(E)-[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide has a molecular weight of 1164.53 g/mol, XLogP of 6.43, 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,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,24,29,35-heptamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,26,28-trien-20-ylidene]amino]oxyacetamide is sourced from PubChem (CID 174075618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).