[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
C67H98N8O14 — CID 156675063
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
SMILESCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N(C)Cc3cnc(N4CCN(c5ncc(C)cn5)CC4)nc3)[C@H](OC)C2)CC(=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\1C
InChIInChI=1S/C67H98N8O14/c1-41-18-14-13-15-19-43(3)55(84-10)34-51-23-21-48(8)67(83,89-51)61(79)62(80)75-25-17-16-20-52(75)63(81)87-56(35-53(76)44(4)31-47(7)59(78)60(86-12)58(77)46(6)30-41)45(5)32-49-22-24-54(57(33-49)85-11)88-66(82)72(9)40-50-38-70-65(71-39-50)74-28-26-73(27-29-74)64-68-36-42(2)37-69-64/h13-15,18-19,31,36-39,41,44-46,48-49,51-52,54-57,59-60,78,83H,16-17,20-30,32-35,40H2,1-12H3/b15-13+,18-14-,43-19+,47-31+/t41-,44-,45-,46-,48-,49+,51+,52+,54-,55+,56+,57-,59-,60+,67-/m1/s1
InChIKeyMGGFXHWNUWTPFN-JLWIFHMWSA-N
MW1239.56 g/mol
LogP7.67
Rot. Bonds11
About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 156675063) has the molecular formula C67H98N8O14 and a molecular weight of 1239.56 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.
Molecular Properties
| Compound Name | [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate |
|---|---|
| PubChem CID | 156675063 |
| Molecular Formula | C67H98N8O14 |
| Molecular Weight | 1239.56 g/mol |
| Exact Mass | 1238.72 |
| IUPAC Name | [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate |
| SMILES | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N(C)Cc3cnc(N4CCN(c5ncc(C)cn5)CC4)nc3)[C@H](OC)C2)CC(=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\1C |
| InChI | InChI=1S/C67H98N8O14/c1-41-18-14-13-15-19-43(3)55(84-10)34-51-23-21-48(8)67(83,89-51)61(79)62(80)75-25-17-16-20-52(75)63(81)87-56(35-53(76)44(4)31-47(7)59(78)60(86-12)58(77)46(6)30-41)45(5)32-49-22-24-54(57(33-49)85-11)88-66(82)72(9)40-50-38-70-65(71-39-50)74-28-26-73(27-29-74)64-68-36-42(2)37-69-64/h13-15,18-19,31,36-39,41,44-46,48-49,51-52,54-57,59-60,78,83H,16-17,20-30,32-35,40H2,1-12H3/b15-13+,18-14-,43-19+,47-31+/t41-,44-,45-,46-,48-,49+,51+,52+,54-,55+,56+,57-,59-,60+,67-/m1/s1 |
| InChIKey | MGGFXHWNUWTPFN-JLWIFHMWSA-N |
| XLogP | 7.67 |
| TPSA | 262.78 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1239.56 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'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,21R,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] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 156675063) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.
What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N(C)Cc3cnc(N4CCN(c5ncc(C)cn5)CC4)nc3)[C@H](OC)C2)CC(=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\1C.
What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The InChIKey is MGGFXHWNUWTPFN-JLWIFHMWSA-N. The full InChI is InChI=1S/C67H98N8O14/c1-41-18-14-13-15-19-43(3)55(84-10)34-51-23-21-48(8)67(83,89-51)61(79)62(80)75-25-17-16-20-52(75)63(81)87-56(35-53(76)44(4)31-47(7)59(78)60(86-12)58(77)46(6)30-41)45(5)32-49-22-24-54(57(33-49)85-11)88-66(82)72(9)40-50-38-70-65(71-39-50)74-28-26-73(27-29-74)64-68-36-42(2)37-69-64/h13-15,18-19,31,36-39,41,44-46,48-49,51-52,54-57,59-60,78,83H,16-17,20-30,32-35,40H2,1-12H3/b15-13+,18-14-,43-19+,47-31+/t41-,44-,45-,46-,48-,49+,51+,52+,54-,55+,56+,57-,59-,60+,67-/m1/s1.
What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 1239.56 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 20 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,21R,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] N-methyl-N-[[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 156675063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156675063 — identifiers, structure, computed properties (public domain)
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