(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-20-methyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-27-(oxomethyl)-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;tris(vanadium)
C91H110ClF8N12O15V3-3 — CID 158618373
Data last refreshed: (MolForge compound catalog, from PubChem)
About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-20-methyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-27-(oxomethyl)-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;tris(vanadium)
(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-20-methyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-27-(oxomethyl)-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;tris(vanadium) (PubChem CID 158618373) has the molecular formula C91H110ClF8N12O15V3-3 and a molecular weight of 1952.22 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-20-methyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-27-(oxomethyl)-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;tris(vanadium).
Molecular Properties
| Compound Name | (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-20-methyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-27-(oxomethyl)-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;tris(vanadium) |
|---|---|
| PubChem CID | 158618373 |
| Molecular Formula | C91H110ClF8N12O15V3-3 |
| Molecular Weight | 1952.22 g/mol |
| Exact Mass | 1950.61 |
| IUPAC Name | (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-20-methyl-27-(oxomethyl)-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,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-27-(oxomethyl)-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;tris(vanadium) |
| SMILES | CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(F)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(F)cc4nc3O2)[C@@H]1[C-]=O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(Cl)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V] |
| InChI | InChI=1S/C31H38F3N4O5.C30H36ClF2N4O5.C30H36F3N4O5.3V/c1-6-19-22(16-39)38-15-23(19)42-26-24(35-20-11-10-18(32)13-21(20)36-26)31(33,34)12-8-7-9-17-14-30(17,5)43-28(41)37-25(27(38)40)29(2,3)4;1-16-21(15-38)37-14-22(16)41-25-23(34-19-10-9-18(31)12-20(19)35-25)30(32,33)11-7-6-8-17-13-29(17,5)42-27(40)36-24(26(37)39)28(2,3)4;1-5-18-21(15-38)37-14-23(18)41-26-24(34-19-10-9-17(31)13-20(19)35-26)30(32,33)11-7-6-8-16-12-22(16)42-28(40)36-25(27(37)39)29(2,3)4;;;/h10-11,13,17,19,22-23,25H,6-9,12,14-15H2,1-5H3,(H,37,41);9-10,12,16-17,21-22,24H,6-8,11,13-14H2,1-5H3,(H,36,40);9-10,13,16,18,21-23,25H,5-8,11-12,14H2,1-4H3,(H,36,40);;;/q3*-1;;;/t17-,19+,22-,23+,25-,30-;16-,17+,21+,22-,24+,29+;16-,18+,21-,22-,23+,25-;;;/m101.../s1 |
| InChIKey | XNCHWGAIJYMYKY-URDMTUEFSA-N |
| XLogP | 16.07 |
| TPSA | 332.16 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1952.22 |
| LogP ≤ 5 | 16.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 158618373 — identifiers, structure, computed properties (public domain)
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