(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)
C60H76N8O12 — CID 158082820
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)
SMILESCc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCC#C3.Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3.O=C=O.O=C=O
InChIInChI=1S/C29H40N4O4.C29H36N4O4.2CO2/c2*1-17-11-12-21-23(13-17)31-26-22(30-21)10-8-6-7-9-19-15-24(19)37-28(35)32-25(29(3,4)5)27(34)33-16-20(36-26)14-18(33)2;2*2-1-3/h11-13,18-20,24-25H,6-10,14-16H2,1-5H3,(H,32,35);11-13,18-20,24-25H,6-7,9,14-16H2,1-5H3,(H,32,35);;/t2*18-,19-,20-,24-,25-;;/m11../s1
InChIKeyFNDVKNFQRLNREO-NSGFTCLJSA-N
MW1101.31 g/mol
LogP8.16
Rot. Bonds
About (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)
(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) (PubChem CID 158082820) has the molecular formula C60H76N8O12 and a molecular weight of 1101.31 g/mol. Its IUPAC name is (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide).
Molecular Properties
| Compound Name | (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) |
|---|---|
| PubChem CID | 158082820 |
| Molecular Formula | C60H76N8O12 |
| Molecular Weight | 1101.31 g/mol |
| Exact Mass | 1100.56 |
| IUPAC Name | (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) |
| SMILES | Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCC#C3.Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3.O=C=O.O=C=O |
| InChI | InChI=1S/C29H40N4O4.C29H36N4O4.2CO2/c2*1-17-11-12-21-23(13-17)31-26-22(30-21)10-8-6-7-9-19-15-24(19)37-28(35)32-25(29(3,4)5)27(34)33-16-20(36-26)14-18(33)2;2*2-1-3/h11-13,18-20,24-25H,6-10,14-16H2,1-5H3,(H,32,35);11-13,18-20,24-25H,6-7,9,14-16H2,1-5H3,(H,32,35);;/t2*18-,19-,20-,24-,25-;;/m11../s1 |
| InChIKey | FNDVKNFQRLNREO-NSGFTCLJSA-N |
| XLogP | 8.16 |
| TPSA | 255.58 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | |
| Heavy Atoms | 80 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1101.31 |
| LogP ≤ 5 | 8.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)?
The IUPAC name of (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) (CID 158082820) is (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide).
What is the SMILES notation for (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)?
The canonical SMILES for (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) is Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCC#C3.Cc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3.O=C=O.O=C=O.
What is the InChIKey of (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)?
The InChIKey is FNDVKNFQRLNREO-NSGFTCLJSA-N. The full InChI is InChI=1S/C29H40N4O4.C29H36N4O4.2CO2/c2*1-17-11-12-21-23(13-17)31-26-22(30-21)10-8-6-7-9-19-15-24(19)37-28(35)32-25(29(3,4)5)27(34)33-16-20(36-26)14-18(33)2;2*2-1-3/h11-13,18-20,24-25H,6-10,14-16H2,1-5H3,(H,32,35);11-13,18-20,24-25H,6-7,9,14-16H2,1-5H3,(H,32,35);;/t2*18-,19-,20-,24-,25-;;/m11../s1.
What are the key properties of (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide)?
(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) has a molecular weight of 1101.31 g/mol, XLogP of 8.16, 0 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27R)-24-tert-butyl-7,27-dimethyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-13-yne-22,25-dione;bis(carbon dioxide) is sourced from PubChem (CID 158082820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158082820 — identifiers, structure, computed properties (public domain)
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