[(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate

C63H103NO18 — CID 158318829

About [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate

[(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 158318829) has the molecular formula C63H103NO18 and a molecular weight of 1162.51 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate
• PubChem CID: 158318829
• Molecular Formula: C63H103NO18
• Molecular Weight: 1162.51 g/mol
• Exact Mass: 1161.72
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate
• SMILES: CCOCCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)C(O)C[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@H]2C)C[C@H]1OC
• InChI: InChI=1S/C63H103NO18/c1-12-76-29-30-78-33-34-79-32-31-77-28-18-22-56(66)80-52-26-24-48(38-55(52)74-10)37-43(4)51(65)40-54-44(5)36-46(7)58(68)59(75-11)57(67)45(6)35-41(2)19-14-13-15-20-42(3)53(73-9)39-49-25-23-47(8)63(72,82-49)60(69)61(70)64-27-17-16-21-50(64)62(71)81-54/h13-15,19-20,36,41,43-45,47-55,58-59,65,68,72H,12,16-18,21-35,37-40H2,1-11H3/b15-13-,19-14-,42-20-,46-36-/t41-,43-,44-,45-,47-,48+,49+,50+,51?,52-,53+,54-,55-,58-,59+,63-/m1/s1
• InChIKey: YOSFZGWUNIXQDH-HKDHNODMSA-N
• XLogP: 7.39
• TPSA: 241.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.51
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate (CID 158318829) is [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate is CCOCCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)C(O)C[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@H]2C)C[C@H]1OC.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The InChIKey is YOSFZGWUNIXQDH-HKDHNODMSA-N. The full InChI is InChI=1S/C63H103NO18/c1-12-76-29-30-78-33-34-79-32-31-77-28-18-22-56(66)80-52-26-24-48(38-55(52)74-10)37-43(4)51(65)40-54-44(5)36-46(7)58(68)59(75-11)57(67)45(6)35-41(2)19-14-13-15-20-42(3)53(73-9)39-49-25-23-47(8)63(72,82-49)60(69)61(70)64-27-17-16-21-50(64)62(71)81-54/h13-15,19-20,36,41,43-45,47-55,58-59,65,68,72H,12,16-18,21-35,37-40H2,1-11H3/b15-13-,19-14-,42-20-,46-36-/t41-,43-,44-,45-,47-,48+,49+,50+,51?,52-,53+,54-,55-,58-,59+,63-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

[(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 1162.51 g/mol, XLogP of 7.39, 23 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,27,33-hexamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 158318829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).