[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C72H108N10O17 — CID 167112231

About [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 167112231) has the molecular formula C72H108N10O17 and a molecular weight of 1385.71 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 167112231
• Molecular Formula: C72H108N10O17
• Molecular Weight: 1385.71 g/mol
• Exact Mass: 1384.79
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• SMILES: CCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CN(C)C(=O)O[C@@H]4CC[C@@H](C[C@@H](N)C5CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]6CC[C@@H](C)[C@@](O)(O6)C(=O)C(=O)N6CCCC[C@H]6C(=O)O5)C[C@H]4OC)cn3)CC2)nc1
• InChI: InChI=1S/C72H108N10O17/c1-11-30-95-32-33-96-31-24-74-66(88)53-42-77-70(78-43-53)81-28-26-80(27-29-81)69-75-40-52(41-76-69)44-79(8)71(91)98-58-23-21-51(37-61(58)94-10)36-55(73)60-39-57(83)47(4)35-49(6)63(85)64(86)62(84)48(5)34-45(2)17-13-12-14-18-46(3)59(93-9)38-54-22-20-50(7)72(92,99-54)65(87)67(89)82-25-16-15-19-56(82)68(90)97-60/h12-14,17-18,35,40-43,45,47-48,50-51,54-56,58-61,63-64,85-86,92H,11,15-16,19-34,36-39,44,73H2,1-10H3,(H,74,88)/b14-12+,17-13-,46-18+,49-35+/t45-,47-,48-,50-,51+,54+,55-,56+,58-,59+,60?,61-,63-,64+,72-/m1/s1
• InChIKey: OQBSIQCARRNBNP-KDFAJADCSA-N
• XLogP: 5.57
• TPSA: 347.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 167112231) is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CN(C)C(=O)O[C@@H]4CC[C@@H](C[C@@H](N)C5CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]6CC[C@@H](C)[C@@](O)(O6)C(=O)C(=O)N6CCCC[C@H]6C(=O)O5)C[C@H]4OC)cn3)CC2)nc1.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is OQBSIQCARRNBNP-KDFAJADCSA-N. The full InChI is InChI=1S/C72H108N10O17/c1-11-30-95-32-33-96-31-24-74-66(88)53-42-77-70(78-43-53)81-28-26-80(27-29-81)69-75-40-52(41-76-69)44-79(8)71(91)98-58-23-21-51(37-61(58)94-10)36-55(73)60-39-57(83)47(4)35-49(6)63(85)64(86)62(84)48(5)34-45(2)17-13-12-14-18-46(3)59(93-9)38-54-22-20-50(7)72(92,99-54)65(87)67(89)82-25-16-15-19-56(82)68(90)97-60/h12-14,17-18,35,40-43,45,47-48,50-51,54-56,58-61,63-64,85-86,92H,11,15-16,19-34,36-39,44,73H2,1-10H3,(H,74,88)/b14-12+,17-13-,46-18+,49-35+/t45-,47-,48-,50-,51+,54+,55-,56+,58-,59+,60?,61-,63-,64+,72-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 1385.71 g/mol, XLogP of 5.57, 19 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-[5-[2-(2-propoxyethoxy)ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 167112231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).