[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

C66H100N6O16 — CID 162473696

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 162473696) has the molecular formula C66H100N6O16 and a molecular weight of 1233.55 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 162473696
• Molecular Formula: C66H100N6O16
• Molecular Weight: 1233.55 g/mol
• Exact Mass: 1232.72
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCCOCCNC(=O)c1cnc(N2CCN(C(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=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]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)CC2)nc1
• InChI: InChI=1S/C66H100N6O16/c1-12-31-85-32-25-67-61(77)49-39-68-64(69-40-49)70-27-29-71(30-28-70)65(80)87-53-24-22-48(36-56(53)83-10)35-44(5)55-38-52(73)43(4)34-46(7)58(75)59(84-11)57(74)45(6)33-41(2)18-14-13-15-19-42(3)54(82-9)37-50-23-21-47(8)66(81,88-50)60(76)62(78)72-26-17-16-20-51(72)63(79)86-55/h13-15,18-19,34,39-41,43-45,47-48,50-51,53-56,58-59,75,81H,12,16-17,20-33,35-38H2,1-11H3,(H,67,77)/b15-13+,18-14-,42-19+,46-34+/t41-,43-,44-,45?,47-,48+,50+,51+,53-,54+,55+,56-,58-,59+,66-/m1/s1
• InChIKey: XKWIRVJWRXDHCF-BWDNXFRESA-N
• XLogP: 7.09
• TPSA: 272.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.55
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 162473696) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCCOCCNC(=O)c1cnc(N2CCN(C(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4CC(=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]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)CC2)nc1.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is XKWIRVJWRXDHCF-BWDNXFRESA-N. The full InChI is InChI=1S/C66H100N6O16/c1-12-31-85-32-25-67-61(77)49-39-68-64(69-40-49)70-27-29-71(30-28-70)65(80)87-53-24-22-48(36-56(53)83-10)35-44(5)55-38-52(73)43(4)34-46(7)58(75)59(84-11)57(74)45(6)33-41(2)18-14-13-15-19-42(3)54(82-9)37-50-23-21-47(8)66(81,88-50)60(76)62(78)72-26-17-16-20-51(72)63(79)86-55/h13-15,18-19,34,39-41,43-45,47-48,50-51,53-56,58-59,75,81H,12,16-17,20-33,35-38H2,1-11H3,(H,67,77)/b15-13+,18-14-,42-19+,46-34+/t41-,43-,44-,45?,47-,48+,50+,51+,53-,54+,55+,56-,58-,59+,66-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 1233.55 g/mol, XLogP of 7.09, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-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]propyl]-2-methoxycyclohexyl] 4-[5-(2-propoxyethylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162473696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).