(1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium)
C64H80F4N8O14V2-2 — CID 159971446
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium)
SMILESCOc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2COCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCC[C@H]2COCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.[V].[V]
InChIInChI=1S/C32H39F2N4O7.C32H41F2N4O7.2V/c1-16-23(14-39)38-13-25(16)44-28-26(35-21-7-6-18(42-5)12-22(21)36-28)32(33,34)8-9-43-15-20-19-10-17(19)11-24(20)45-30(41)37-27(29(38)40)31(2,3)4;1-18-23(16-39)38-15-24(18)44-27-25(35-21-10-9-20(42-6)14-22(21)36-27)32(33,34)12-13-43-17-19-8-7-11-31(19,5)45-29(41)37-26(28(38)40)30(2,3)4;;/h6-7,12,16-17,19-20,23-25,27H,8-11,13,15H2,1-5H3,(H,37,41);9-10,14,18-19,23-24,26H,7-8,11-13,15,17H2,1-6H3,(H,37,41);;/q2*-1;;/t16-,17?,19?,20+,23+,24+,25-,27+;18-,19-,23+,24-,26+,31+;;/m00../s1
InChIKeyGBMQCJXUWIZDLJ-YPAISIEQSA-N
MW1363.27 g/mol
LogP8.57
Rot. Bonds4
About (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium)
(1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium) (PubChem CID 159971446) has the molecular formula C64H80F4N8O14V2-2 and a molecular weight of 1363.27 g/mol. Its IUPAC name is (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium).
Molecular Properties
| Compound Name | (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium) |
|---|---|
| PubChem CID | 159971446 |
| Molecular Formula | C64H80F4N8O14V2-2 |
| Molecular Weight | 1363.27 g/mol |
| Exact Mass | 1362.46 |
| IUPAC Name | (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium) |
| SMILES | COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2COCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCC[C@H]2COCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.[V].[V] |
| InChI | InChI=1S/C32H39F2N4O7.C32H41F2N4O7.2V/c1-16-23(14-39)38-13-25(16)44-28-26(35-21-7-6-18(42-5)12-22(21)36-28)32(33,34)8-9-43-15-20-19-10-17(19)11-24(20)45-30(41)37-27(29(38)40)31(2,3)4;1-18-23(16-39)38-15-24(18)44-27-25(35-21-10-9-20(42-6)14-22(21)36-27)32(33,34)12-13-43-17-19-8-7-11-31(19,5)45-29(41)37-26(28(38)40)30(2,3)4;;/h6-7,12,16-17,19-20,23-25,27H,8-11,13,15H2,1-5H3,(H,37,41);9-10,14,18-19,23-24,26H,7-8,11-13,15,17H2,1-6H3,(H,37,41);;/q2*-1;;/t16-,17?,19?,20+,23+,24+,25-,27+;18-,19-,23+,24-,26+,31+;;/m00../s1 |
| InChIKey | GBMQCJXUWIZDLJ-YPAISIEQSA-N |
| XLogP | 8.57 |
| TPSA | 258.36 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1363.27 |
| LogP ≤ 5 | 8.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium)?
The IUPAC name of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium) (CID 159971446) is (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium).
What is the SMILES notation for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium)?
The canonical SMILES for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium) is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2COCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCC[C@H]2COCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.[V].[V].
What is the InChIKey of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium)?
The InChIKey is GBMQCJXUWIZDLJ-YPAISIEQSA-N. The full InChI is InChI=1S/C32H39F2N4O7.C32H41F2N4O7.2V/c1-16-23(14-39)38-13-25(16)44-28-26(35-21-7-6-18(42-5)12-22(21)36-28)32(33,34)8-9-43-15-20-19-10-17(19)11-24(20)45-30(41)37-27(29(38)40)31(2,3)4;1-18-23(16-39)38-15-24(18)44-27-25(35-21-10-9-20(42-6)14-22(21)36-27)32(33,34)12-13-43-17-19-8-7-11-31(19,5)45-29(41)37-26(28(38)40)30(2,3)4;;/h6-7,12,16-17,19-20,23-25,27H,8-11,13,15H2,1-5H3,(H,37,41);9-10,14,18-19,23-24,26H,7-8,11-13,15,17H2,1-6H3,(H,37,41);;/q2*-1;;/t16-,17?,19?,20+,23+,24+,25-,27+;18-,19-,23+,24-,26+,31+;;/m00../s1.
What are the key properties of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium)?
(1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium) has a molecular weight of 1363.27 g/mol, XLogP of 8.57, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,16,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18S,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,16,24-trioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;bis(vanadium) is sourced from PubChem (CID 159971446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159971446 — identifiers, structure, computed properties (public domain)
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