4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
C61H82N4O14 — CID 154643594
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
SMILESCCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC2CCCN2C(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3CCc3ccccc32)O1
InChIInChI=1S/C61H82N4O14/c1-4-10-57-78-51-36-47-46-19-18-44-35-45(66)22-24-59(44,2)58(46)49(67)37-60(47,3)61(51,79-57)50(68)40-77-56-15-9-26-64(56)55(72)38-63-53(70)23-27-73-29-31-75-33-34-76-32-30-74-28-25-62-52(69)20-21-54(71)65-39-43-13-6-5-11-41(43)16-17-42-12-7-8-14-48(42)65/h5-8,11-14,22,24,35,46-47,49,51,56-58,67H,4,9-10,15-21,23,25-34,36-40H2,1-3H3,(H,62,69)(H,63,70)/t46-,47-,49-,51+,56?,57?,58+,59-,60-,61+/m0/s1
InChIKeyVUEAXVFZTBVTCK-BFHHIDGMSA-N
MW1095.34 g/mol
LogP5.49
Rot. Bonds26
About 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (PubChem CID 154643594) has the molecular formula C61H82N4O14 and a molecular weight of 1095.34 g/mol. Its IUPAC name is 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide.
Molecular Properties
| Compound Name | 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide |
|---|---|
| PubChem CID | 154643594 |
| Molecular Formula | C61H82N4O14 |
| Molecular Weight | 1095.34 g/mol |
| Exact Mass | 1094.58 |
| IUPAC Name | 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide |
| SMILES | CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC2CCCN2C(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3CCc3ccccc32)O1 |
| InChI | InChI=1S/C61H82N4O14/c1-4-10-57-78-51-36-47-46-19-18-44-35-45(66)22-24-59(44,2)58(46)49(67)37-60(47,3)61(51,79-57)50(68)40-77-56-15-9-26-64(56)55(72)38-63-53(70)23-27-73-29-31-75-33-34-76-32-30-74-28-25-62-52(69)20-21-54(71)65-39-43-13-6-5-11-41(43)16-17-42-12-7-8-14-48(42)65/h5-8,11-14,22,24,35,46-47,49,51,56-58,67H,4,9-10,15-21,23,25-34,36-40H2,1-3H3,(H,62,69)(H,63,70)/t46-,47-,49-,51+,56?,57?,58+,59-,60-,61+/m0/s1 |
| InChIKey | VUEAXVFZTBVTCK-BFHHIDGMSA-N |
| XLogP | 5.49 |
| TPSA | 217.80 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 79 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1095.34 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
The IUPAC name of 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (CID 154643594) is 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC2CCCN2C(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3CCc3ccccc32)O1.
What is the InChIKey of 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
The InChIKey is VUEAXVFZTBVTCK-BFHHIDGMSA-N. The full InChI is InChI=1S/C61H82N4O14/c1-4-10-57-78-51-36-47-46-19-18-44-35-45(66)22-24-59(44,2)58(46)49(67)37-60(47,3)61(51,79-57)50(68)40-77-56-15-9-26-64(56)55(72)38-63-53(70)23-27-73-29-31-75-33-34-76-32-30-74-28-25-62-52(69)20-21-54(71)65-39-43-13-6-5-11-41(43)16-17-42-12-7-8-14-48(42)65/h5-8,11-14,22,24,35,46-47,49,51,56-58,67H,4,9-10,15-21,23,25-34,36-40H2,1-3H3,(H,62,69)(H,63,70)/t46-,47-,49-,51+,56?,57?,58+,59-,60-,61+/m0/s1.
What are the key properties of 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide has a molecular weight of 1095.34 g/mol, XLogP of 5.49, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-N-[2-[2-[2-[2-[3-[[2-[2-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is sourced from PubChem (CID 154643594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154643594 — identifiers, structure, computed properties (public domain)
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