(1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium)

C98H123F9N11O18V3-3 — CID 159011797

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium)

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium) (PubChem CID 159011797) has the molecular formula C98H123F9N11O18V3-3 and a molecular weight of 2066.93 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium)
• PubChem CID: 159011797
• Molecular Formula: C98H123F9N11O18V3-3
• Molecular Weight: 2066.93 g/mol
• Exact Mass: 2065.72
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium)
• SMILES: C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)C[C@H]3CCCCCc3nc4ccc(O)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@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC(F)(F)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)CCC[C@H]3CCCCCc3nc4ccc(OC(F)(F)F)cc4nc3O2)[C@@H]1[C-]=O.FC(F)F.[V].[V].[V]
• InChI: InChI=1S/C33H40F3N4O6.C33H42F3N4O6.C31H40N3O6.CHF3.3V/c1-17-25(16-41)40-15-27(17)44-29-23(37-22-11-10-19(14-24(22)38-29)46-33(34,35)36)9-7-5-6-8-20-21-12-18(21)13-26(20)45-31(43)39-28(30(40)42)32(2,3)4;1-19-25(18-41)40-17-26(19)44-28-23(37-22-14-13-21(16-24(22)38-28)45-33(34,35)36)12-8-6-7-10-20-11-9-15-32(20,5)46-30(43)39-27(29(40)42)31(2,3)4;1-18-25(17-35)34-16-26(18)39-28-23(32-22-12-11-20(36)13-24(22)33-28)10-8-6-7-9-19-15-31(19,5)40-27(37)14-21(29(34)38)30(2,3)4;2-1(3)4;;;/h10-11,14,17-18,20-21,25-28H,5-9,12-13,15H2,1-4H3,(H,39,43);13-14,16,19-20,25-27H,6-12,15,17H2,1-5H3,(H,39,43);11-13,18-19,21,25-26,36H,6-10,14-16H2,1-5H3;1H;;;/q3*-1;;;;/t17-,18?,20+,21?,25+,26+,27-,28+;19-,20+,25+,26-,27+,32+;18-,19+,21+,25+,26-,31+;;;;/m000..../s1
• InChIKey: DDYYYCPCXWHBJM-WQXVNUPDSA-N
• XLogP: 17.26
• TPSA: 358.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.93
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium)?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium) (CID 159011797) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium).

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium)?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium) is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)C[C@H]3CCCCCc3nc4ccc(O)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@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC(F)(F)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)CCC[C@H]3CCCCCc3nc4ccc(OC(F)(F)F)cc4nc3O2)[C@@H]1[C-]=O.FC(F)F.[V].[V].[V].

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium)?

The InChIKey is DDYYYCPCXWHBJM-WQXVNUPDSA-N. The full InChI is InChI=1S/C33H40F3N4O6.C33H42F3N4O6.C31H40N3O6.CHF3.3V/c1-17-25(16-41)40-15-27(17)44-29-23(37-22-11-10-19(14-24(22)38-29)46-33(34,35)36)9-7-5-6-8-20-21-12-18(21)13-26(20)45-31(43)39-28(30(40)42)32(2,3)4;1-19-25(18-41)40-17-26(19)44-28-23(37-22-14-13-21(16-24(22)38-28)45-33(34,35)36)12-8-6-7-10-20-11-9-15-32(20,5)46-30(43)39-27(29(40)42)31(2,3)4;1-18-25(17-35)34-16-26(18)39-28-23(32-22-12-11-20(36)13-24(22)33-28)10-8-6-7-9-19-15-31(19,5)40-27(37)14-21(29(34)38)30(2,3)4;2-1(3)4;;;/h10-11,14,17-18,20-21,25-28H,5-9,12-13,15H2,1-4H3,(H,39,43);13-14,16,19-20,25-27H,6-12,15,17H2,1-5H3,(H,39,43);11-13,18-19,21,25-26,36H,6-10,14-16H2,1-5H3;1H;;;/q3*-1;;;;/t17-,18?,20+,21?,25+,26+,27-,28+;19-,20+,25+,26-,27+,32+;18-,19+,21+,25+,26-,31+;;;;/m000..../s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium)?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium) has a molecular weight of 2066.93 g/mol, XLogP of 17.26, 5 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-22,30-dimethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-methyl-30-(oxomethyl)-7-(trifluoromethoxy)-2,24-dioxa-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;fluoroform;tris(vanadium) is sourced from PubChem (CID 159011797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).