[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate

C63H103NO17 — CID 157263219

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 157263219) has the molecular formula C63H103NO17 and a molecular weight of 1146.51 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate
• PubChem CID: 157263219
• Molecular Formula: C63H103NO17
• Molecular Weight: 1146.51 g/mol
• Exact Mass: 1145.72
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate
• SMILES: CCOCCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C63H103NO17/c1-12-75-31-32-77-35-36-78-34-33-76-30-18-22-56(65)79-53-28-25-49(40-55(53)73-10)39-45(5)52-27-23-43(3)38-47(7)58(67)59(74-11)57(66)46(6)37-42(2)19-14-13-15-20-44(4)54(72-9)41-50-26-24-48(8)63(71,81-50)60(68)61(69)64-29-17-16-21-51(64)62(70)80-52/h13-15,19-20,38,42-43,45-46,48-55,58-59,67,71H,12,16-18,21-37,39-41H2,1-11H3/b15-13+,19-14-,44-20+,47-38+/t42-,43+,45-,46-,48-,49+,50+,51+,52+,53-,54+,55-,58-,59+,63-/m1/s1
• InChIKey: SDYVEZVBOHNPQD-RJSRTYOZSA-N
• XLogP: 8.42
• TPSA: 221.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.51
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate (CID 157263219) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate is CCOCCOCCOCCOCCCC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

The InChIKey is SDYVEZVBOHNPQD-RJSRTYOZSA-N. The full InChI is InChI=1S/C63H103NO17/c1-12-75-31-32-77-35-36-78-34-33-76-30-18-22-56(65)79-53-28-25-49(40-55(53)73-10)39-45(5)52-27-23-43(3)38-47(7)58(67)59(74-11)57(66)46(6)37-42(2)19-14-13-15-20-44(4)54(72-9)41-50-26-24-48(8)63(71,81-50)60(68)61(69)64-29-17-16-21-51(64)62(70)80-52/h13-15,19-20,38,42-43,45-46,48-55,58-59,67,71H,12,16-18,21-37,39-41H2,1-11H3/b15-13+,19-14-,44-20+,47-38+/t42-,43+,45-,46-,48-,49+,50+,51+,52+,53-,54+,55-,58-,59+,63-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 1146.51 g/mol, XLogP of 8.42, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 157263219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).