[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C67H104N6O16 — CID 162473712

About [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 162473712) has the molecular formula C67H104N6O16 and a molecular weight of 1249.59 g/mol. Its IUPAC name is [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 162473712
• Molecular Formula: C67H104N6O16
• Molecular Weight: 1249.59 g/mol
• Exact Mass: 1248.75
• IUPAC Name: [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• SMILES: CCCOCCC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4C[C@@H](O)[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]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1
• InChI: InChI=1S/C67H104N6O16/c1-12-31-86-32-25-58(75)71-27-29-72(30-28-71)65-68-39-50(40-69-65)41-70-66(81)88-54-24-22-49(36-57(54)84-10)35-45(5)56-38-53(74)44(4)34-47(7)60(77)61(85-11)59(76)46(6)33-42(2)18-14-13-15-19-43(3)55(83-9)37-51-23-21-48(8)67(82,89-51)62(78)63(79)73-26-17-16-20-52(73)64(80)87-56/h13-15,18-19,34,39-40,42,44-46,48-49,51-57,60-61,74,77,82H,12,16-17,20-33,35-38,41H2,1-11H3,(H,70,81)/b15-13+,18-14-,43-19+,47-34+/t42-,44-,45-,46-,48-,49+,51+,52+,53-,54-,55+,56+,57-,60-,61+,67-/m1/s1
• InChIKey: RLSHVMMXBFMARW-IJIIMNJYSA-N
• XLogP: 7.16
• TPSA: 275.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.59
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
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)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 162473712) is [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CCCOCCC(=O)N1CCN(c2ncc(CNC(=O)O[C@@H]3CC[C@@H](C[C@@H](C)[C@@H]4C[C@@H](O)[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]5CC[C@@H](C)[C@@](O)(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)C[C@H]3OC)cn2)CC1.

What is the InChIKey of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is RLSHVMMXBFMARW-IJIIMNJYSA-N. The full InChI is InChI=1S/C67H104N6O16/c1-12-31-86-32-25-58(75)71-27-29-72(30-28-71)65-68-39-50(40-69-65)41-70-66(81)88-54-24-22-49(36-57(54)84-10)35-45(5)56-38-53(74)44(4)34-47(7)60(77)61(85-11)59(76)46(6)33-42(2)18-14-13-15-19-43(3)55(83-9)37-51-23-21-48(8)67(82,89-51)62(78)63(79)73-26-17-16-20-52(73)64(80)87-56/h13-15,18-19,34,39-40,42,44-46,48-49,51-57,60-61,74,77,82H,12,16-17,20-33,35-38,41H2,1-11H3,(H,70,81)/b15-13+,18-14-,43-19+,47-34+/t42-,44-,45-,46-,48-,49+,51+,52+,53-,54-,55+,56+,57-,60-,61+,67-/m1/s1.

What are the key properties of [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 1249.59 g/mol, XLogP of 7.16, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-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]cyclohexyl] N-[[2-[4-(3-propoxypropanoyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 162473712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).