(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

C64H106N2O18 — CID 167629881

About (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione

(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (PubChem CID 167629881) has the molecular formula C64H106N2O18 and a molecular weight of 1191.55 g/mol. Its IUPAC name is (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
• PubChem CID: 167629881
• Molecular Formula: C64H106N2O18
• Molecular Weight: 1191.55 g/mol
• Exact Mass: 1190.74
• IUPAC Name: (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione
• SMILES: CCOCCOCCOCCOCCCC(=O)CON=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/C64H106N2O18/c1-12-78-29-30-80-33-34-81-32-31-79-28-18-21-50(67)41-82-65-58-46(6)35-42(2)19-14-13-15-20-43(3)55(75-9)39-51-25-23-48(8)64(74,84-51)61(71)62(72)66-27-17-16-22-52(66)63(73)83-56(45(5)37-49-24-26-53(68)57(38-49)76-10)40-54(69)44(4)36-47(7)59(70)60(58)77-11/h13-15,19-20,36,42,44-46,48-49,51-57,59-60,68-70,74H,12,16-18,21-35,37-41H2,1-11H3/b15-13+,19-14-,43-20+,47-36-,65-58?/t42-,44-,45-,46-,48-,49+,51+,52+,53-,54-,55+,56+,57-,59-,60+,64-/m1/s1
• InChIKey: SLCXUKCOCWSEPV-UYIWTADPSA-N
• XLogP: 7.21
• TPSA: 257.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.55
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
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 (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The IUPAC name of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione (CID 167629881) is (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione.

What is the SMILES notation for (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The canonical SMILES for (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione is CCOCCOCCOCCOCCCC(=O)CON=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 (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

The InChIKey is SLCXUKCOCWSEPV-UYIWTADPSA-N. The full InChI is InChI=1S/C64H106N2O18/c1-12-78-29-30-80-33-34-81-32-31-79-28-18-21-50(67)41-82-65-58-46(6)35-42(2)19-14-13-15-20-43(3)55(75-9)39-51-25-23-48(8)64(74,84-51)61(71)62(72)66-27-17-16-22-52(66)63(73)83-56(45(5)37-49-24-26-53(68)57(38-49)76-10)40-54(69)44(4)36-47(7)59(70)60(58)77-11/h13-15,19-20,36,42,44-46,48-49,51-57,59-60,68-70,74H,12,16-18,21-35,37-41H2,1-11H3/b15-13+,19-14-,43-20+,47-36-,65-58?/t42-,44-,45-,46-,48-,49+,51+,52+,53-,54-,55+,56+,57-,59-,60+,64-/m1/s1.

What are the key properties of (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione?

(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione has a molecular weight of 1191.55 g/mol, XLogP of 7.21, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-oxopentoxy]imino-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-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10-trione is sourced from PubChem (CID 167629881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).