(1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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)

C95H117F8N12O20V3-3 — CID 158987746

About (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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 158987746) has the molecular formula C95H117F8N12O20V3-3 and a molecular weight of 2051.86 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)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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: 158987746
• Molecular Formula: C95H117F8N12O20V3-3
• Molecular Weight: 2051.86 g/mol
• Exact Mass: 2050.67
• IUPAC Name: (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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]3CCCC(F)(F)C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCOCC3(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]2CCOCC3(F)F)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V]
• InChI: InChI=1S/C32H39F2N4O7.C32H41F2N4O7.C31H37F4N4O6.3V/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)15-43-9-8-19-20-10-17(20)11-24(19)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)17-43-13-11-19-8-7-12-31(19,5)45-29(41)37-26(28(38)40)30(2,3)4;1-6-18-21(15-40)39-14-23(18)44-26-24(36-19-10-9-17(43-5)13-20(19)37-26)31(34,35)30(32,33)11-7-8-16-12-22(16)45-28(42)38-25(27(39)41)29(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);9-10,13,16,18,21-23,25H,6-8,11-12,14H2,1-5H3,(H,38,42);;;/q3*-1;;;/t16-,17?,19+,20?,23+,24+,25-,27+;18-,19-,23+,24-,26+,31+;16-,18+,21-,22-,23+,25-;;;/m001.../s1
• InChIKey: LVYMCYLCXRGANB-BHRCUJTRSA-N
• XLogP: 13.74
• TPSA: 378.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 7
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.86
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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)?

The IUPAC name of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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) (CID 158987746) is (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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).

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)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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)?

The canonical SMILES for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCC(F)(F)C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CC4CC4[C@H]2CCOCC3(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]2CCOCC3(F)F)[C@H]([C-]=O)[C@@H]1C.[V].[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)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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)?

The InChIKey is LVYMCYLCXRGANB-BHRCUJTRSA-N. The full InChI is InChI=1S/C32H39F2N4O7.C32H41F2N4O7.C31H37F4N4O6.3V/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)15-43-9-8-19-20-10-17(20)11-24(19)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)17-43-13-11-19-8-7-12-31(19,5)45-29(41)37-26(28(38)40)30(2,3)4;1-6-18-21(15-40)39-14-23(18)44-26-24(36-19-10-9-17(43-5)13-20(19)37-26)31(34,35)30(32,33)11-7-8-16-12-22(16)45-28(42)38-25(27(39)41)29(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);9-10,13,16,18,21-23,25H,6-8,11-12,14H2,1-5H3,(H,38,42);;;/q3*-1;;;/t16-,17?,19+,20?,23+,24+,25-,27+;18-,19-,23+,24-,26+,31+;16-,18+,21-,22-,23+,25-;;;/m001.../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)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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,18S,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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) has a molecular weight of 2051.86 g/mol, XLogP of 13.74, 7 rotatable bonds, 3 hydrogen bond donors, and 26 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)-2,15,23-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,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-7-methoxy-31-methyl-30-(oxomethyl)-2,15,24-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;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13,14,14-tetrafluoro-7-methoxy-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) is sourced from PubChem (CID 158987746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).