[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
C78H133N3O26 — CID 156675055
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOC)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@H]1C
InChIInChI=1S/C78H133N3O26/c1-13-94-33-34-98-41-42-101-45-46-103-48-47-102-44-43-100-38-36-96-30-27-80-77(88)106-68-54-67(58(5)51-62-23-25-65(69(52-62)92-11)105-76(87)79-26-29-95-35-37-99-40-39-97-32-31-90-9)104-75(86)64-21-17-18-28-81(64)74(85)73(84)78(89)61(8)22-24-63(107-78)53-66(91-10)56(3)20-16-14-15-19-55(2)49-59(6)70(82)72(93-12)71(83)60(7)50-57(68)4/h14-16,19-20,50,55,57-59,61-69,71-72,83,89H,13,17-18,21-49,51-54H2,1-12H3,(H,79,87)(H,80,88)/b16-14+,19-15-,56-20+,60-50+/t55-,57-,58-,59-,61-,62+,63+,64+,65-,66+,67+,68-,69-,71-,72+,78-/m1/s1
InChIKeyWWKYMOXRHHMULL-GRCBAJODSA-N
MW1528.92 g/mol
LogP7.27
Rot. Bonds42
About [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 156675055) has the molecular formula C78H133N3O26 and a molecular weight of 1528.92 g/mol. Its IUPAC name is [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
|---|---|
| PubChem CID | 156675055 |
| Molecular Formula | C78H133N3O26 |
| Molecular Weight | 1528.92 g/mol |
| Exact Mass | 1527.92 |
| IUPAC Name | [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
| SMILES | CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOC)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@H]1C |
| InChI | InChI=1S/C78H133N3O26/c1-13-94-33-34-98-41-42-101-45-46-103-48-47-102-44-43-100-38-36-96-30-27-80-77(88)106-68-54-67(58(5)51-62-23-25-65(69(52-62)92-11)105-76(87)79-26-29-95-35-37-99-40-39-97-32-31-90-9)104-75(86)64-21-17-18-28-81(64)74(85)73(84)78(89)61(8)22-24-63(107-78)53-66(91-10)56(3)20-16-14-15-19-55(2)49-59(6)70(82)72(93-12)71(83)60(7)50-57(68)4/h14-16,19-20,50,55,57-59,61-69,71-72,83,89H,13,17-18,21-49,51-54H2,1-12H3,(H,79,87)(H,80,88)/b16-14+,19-15-,56-20+,60-50+/t55-,57-,58-,59-,61-,62+,63+,64+,65-,66+,67+,68-,69-,71-,72+,78-/m1/s1 |
| InChIKey | WWKYMOXRHHMULL-GRCBAJODSA-N |
| XLogP | 7.27 |
| TPSA | 336.32 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1528.92 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 156675055) is [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOC)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@H]1C.
What is the InChIKey of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is WWKYMOXRHHMULL-GRCBAJODSA-N. The full InChI is InChI=1S/C78H133N3O26/c1-13-94-33-34-98-41-42-101-45-46-103-48-47-102-44-43-100-38-36-96-30-27-80-77(88)106-68-54-67(58(5)51-62-23-25-65(69(52-62)92-11)105-76(87)79-26-29-95-35-37-99-40-39-97-32-31-90-9)104-75(86)64-21-17-18-28-81(64)74(85)73(84)78(89)61(8)22-24-63(107-78)53-66(91-10)56(3)20-16-14-15-19-55(2)49-59(6)70(82)72(93-12)71(83)60(7)50-57(68)4/h14-16,19-20,50,55,57-59,61-69,71-72,83,89H,13,17-18,21-49,51-54H2,1-12H3,(H,79,87)(H,80,88)/b16-14+,19-15-,56-20+,60-50+/t55-,57-,58-,59-,61-,62+,63+,64+,65-,66+,67+,68-,69-,71-,72+,78-/m1/s1.
What are the key properties of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1528.92 g/mol, XLogP of 7.27, 42 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-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-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 156675055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156675055 — identifiers, structure, computed properties (public domain)
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