(1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium)

C105H141F6N12O18V3-3 — CID 161252594

About (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium)

(1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium) (PubChem CID 161252594) has the molecular formula C105H141F6N12O18V3-3 and a molecular weight of 2126.17 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium)
• PubChem CID: 161252594
• Molecular Formula: C105H141F6N12O18V3-3
• Molecular Weight: 2126.17 g/mol
• Exact Mass: 2124.87
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)NC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.[H][H].[H][H].[H][H].[V].[V].[V]
• InChI: InChI=1S/C36H47F2N4O6.C35H45F2N4O6.C34H43F2N4O6.3V.3H2/c1-4-25-28(21-43)42-20-29(25)47-32-31(39-26-16-15-24(46-3)19-27(26)40-32)36(37,38)18-9-8-13-23-14-10-17-35(23,2)48-34(45)41-30(33(42)44)22-11-6-5-7-12-22;1-3-24-27(20-42)41-19-29(24)46-32-31(38-25-16-15-23(45-2)18-26(25)39-32)35(36,37)17-8-7-10-21-13-9-14-28(21)47-34(44)40-30(33(41)43)22-11-5-4-6-12-22;1-4-23-26(19-41)40-18-27(23)45-30-29(37-24-14-13-22(44-3)16-25(24)38-30)34(35,36)15-9-8-12-21-17-33(21,2)46-32(43)39-28(31(40)42)20-10-6-5-7-11-20;;;;;;/h15-16,19,22-23,25,28-30H,4-14,17-18,20H2,1-3H3,(H,41,45);15-16,18,21-22,24,27-30H,3-14,17,19H2,1-2H3,(H,40,44);13-14,16,20-21,23,26-28H,4-12,15,17-18H2,1-3H3,(H,39,43);;;;3*1H/q3*-1;;;;;;/t23-,25+,28-,29+,30+,35-;21-,24+,27-,28-,29+,30+;21-,23+,26-,27+,28+,33-;;;;;;/m111....../s1
• InChIKey: CSUXCRHJRLRASE-BZAQTAGPSA-N
• XLogP: 19.46
• TPSA: 359.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.17
LogP ≤ 5	19.46
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-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium)?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium) (CID 161252594) is (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium).

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium)?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)NC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.[H][H].[H][H].[H][H].[V].[V].[V].

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium)?

The InChIKey is CSUXCRHJRLRASE-BZAQTAGPSA-N. The full InChI is InChI=1S/C36H47F2N4O6.C35H45F2N4O6.C34H43F2N4O6.3V.3H2/c1-4-25-28(21-43)42-20-29(25)47-32-31(39-26-16-15-24(46-3)19-27(26)40-32)36(37,38)18-9-8-13-23-14-10-17-35(23,2)48-34(45)41-30(33(42)44)22-11-6-5-7-12-22;1-3-24-27(20-42)41-19-29(24)46-32-31(38-25-16-15-23(45-2)18-26(25)39-32)35(36,37)17-8-7-10-21-13-9-14-28(21)47-34(44)40-30(33(41)43)22-11-5-4-6-12-22;1-4-23-26(19-41)40-18-27(23)45-30-29(37-24-14-13-22(44-3)16-25(24)38-30)34(35,36)15-9-8-12-21-17-33(21,2)46-32(43)39-28(31(40)42)20-10-6-5-7-11-20;;;;;;/h15-16,19,22-23,25,28-30H,4-14,17-18,20H2,1-3H3,(H,41,45);15-16,18,21-22,24,27-30H,3-14,17,19H2,1-2H3,(H,40,44);13-14,16,20-21,23,26-28H,4-12,15,17-18H2,1-3H3,(H,39,43);;;;3*1H/q3*-1;;;;;;/t23-,25+,28-,29+,30+,35-;21-,24+,27-,28-,29+,30+;21-,23+,26-,27+,28+,33-;;;;;;/m111....../s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium)?

(1R,18R,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium) has a molecular weight of 2126.17 g/mol, XLogP of 19.46, 12 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-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-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-cyclohexyl-28-ethyl-13,13-difluoro-7-methoxy-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,22R,26S,29S,30S)-26-cyclohexyl-30-ethyl-13,13-difluoro-7-methoxy-29-(oxomethyl)-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;molecular hydrogen;tris(vanadium) is sourced from PubChem (CID 161252594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).