[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

C61H103N3O18 — CID 166824367

About [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166824367) has the molecular formula C61H103N3O18 and a molecular weight of 1166.50 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 166824367
• Molecular Formula: C61H103N3O18
• Molecular Weight: 1166.50 g/mol
• Exact Mass: 1165.72
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
• SMILES: COCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](N)[C@@H]2C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)C(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)COCN3CCCC[C@H]3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C61H103N3O18/c1-40-16-12-11-13-17-41(2)52(73-8)36-47-21-19-45(6)61(71,82-47)55(66)38-79-39-64-24-15-14-18-49(64)59(69)80-53(37-50(65)42(3)33-44(5)57(68)58(75-10)56(67)43(4)32-40)48(62)34-46-20-22-51(54(35-46)74-9)81-60(70)63-23-25-76-28-29-78-31-30-77-27-26-72-7/h11-13,16-17,33,40,42-43,45-54,57-58,65,68,71H,14-15,18-32,34-39,62H2,1-10H3,(H,63,70)/b13-11-,16-12-,41-17-,44-33-/t40-,42-,43?,45-,46+,47+,48-,49+,50-,51-,52+,53+,54-,57-,58+,61-/m1/s1
• InChIKey: SVRQYWJVKRYBMJ-ZDQJBJNSSA-N
• XLogP: 5.54
• TPSA: 271.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (CID 166824367) is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is COCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](N)[C@@H]2C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)C(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)COCN3CCCC[C@H]3C(=O)O2)C[C@H]1OC.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is SVRQYWJVKRYBMJ-ZDQJBJNSSA-N. The full InChI is InChI=1S/C61H103N3O18/c1-40-16-12-11-13-17-41(2)52(73-8)36-47-21-19-45(6)61(71,82-47)55(66)38-79-39-64-24-15-14-18-49(64)59(69)80-53(37-50(65)42(3)33-44(5)57(68)58(75-10)56(67)43(4)32-40)48(62)34-46-20-22-51(54(35-46)74-9)81-60(70)63-23-25-76-28-29-78-31-30-77-27-26-72-7/h11-13,16-17,33,40,42-43,45-54,57-58,65,68,71H,14-15,18-32,34-39,62H2,1-10H3,(H,63,70)/b13-11-,16-12-,41-17-,44-33-/t40-,42-,43?,45-,46+,47+,48-,49+,50-,51-,52+,53+,54-,57-,58+,61-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1166.50 g/mol, XLogP of 5.54, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,11S,14S,16R,17R,18E,20R,21R,25S,26E,28E,30E,32S,34S,37R)-1,16,20-trihydroxy-21,32-dimethoxy-17,19,23,25,31,37-hexamethyl-2,12,22-trioxo-4,13,38-trioxa-6-azatricyclo[32.3.1.06,11]octatriaconta-18,26,28,30-tetraen-14-yl]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166824367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).