(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium)

C98H123F7N9O17V3-3 — CID 159344362

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium)

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium) (PubChem CID 159344362) has the molecular formula C98H123F7N9O17V3-3 and a molecular weight of 1984.93 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium)
• PubChem CID: 159344362
• Molecular Formula: C98H123F7N9O17V3-3
• Molecular Weight: 1984.93 g/mol
• Exact Mass: 1983.73
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium)
• SMILES: CCOc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.CCOc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3(F)F)[C@H]([C-]=O)[C@@H]1CC.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)c3cc4ccc(F)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V]
• InChI: InChI=1S/C34H44F2N3O6.C33H42F2N3O6.C31H37F3N3O5.3V/c1-7-23-26(19-40)39-18-27(23)44-29-24(15-20-12-13-22(43-8-2)16-25(20)37-29)34(35,36)14-10-9-11-21-17-33(21,6)45-31(42)38-28(30(39)41)32(3,4)5;1-7-42-22-12-11-20-14-23-28(36-24(20)15-22)43-26-17-38(25(18-39)19(26)2)29(40)27(31(3,4)5)37-30(41)44-32(6)16-21(32)10-8-9-13-33(23,34)35;1-17-23(16-38)37-15-24(17)41-26-21(12-18-9-10-20(32)13-22(18)35-26)31(33,34)11-7-6-8-19-14-30(19,5)42-28(40)36-25(27(37)39)29(2,3)4;;;/h12-13,15-16,21,23,26-28H,7-11,14,17-18H2,1-6H3,(H,38,42);11-12,14-15,19,21,25-27H,7-10,13,16-17H2,1-6H3,(H,37,41);9-10,12-13,17,19,23-25H,6-8,11,14-15H2,1-5H3,(H,36,40);;;/q3*-1;;;/t21-,23+,26-,27+,28-,33-;19-,21+,25+,26-,27+,32+;17-,19+,23+,24-,25+,30+;;;/m100.../s1
• InChIKey: DDDRPJDKSKXZRT-RYWSSEPSSA-N
• XLogP: 17.89
• TPSA: 311.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.93
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium)?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium) (CID 159344362) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium).

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium)?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium) is CCOc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.CCOc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCCC3(F)F)[C@H]([C-]=O)[C@@H]1CC.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)c3cc4ccc(F)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V].

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium)?

The InChIKey is DDDRPJDKSKXZRT-RYWSSEPSSA-N. The full InChI is InChI=1S/C34H44F2N3O6.C33H42F2N3O6.C31H37F3N3O5.3V/c1-7-23-26(19-40)39-18-27(23)44-29-24(15-20-12-13-22(43-8-2)16-25(20)37-29)34(35,36)14-10-9-11-21-17-33(21,6)45-31(42)38-28(30(39)41)32(3,4)5;1-7-42-22-12-11-20-14-23-28(36-24(20)15-22)43-26-17-38(25(18-39)19(26)2)29(40)27(31(3,4)5)37-30(41)44-32(6)16-21(32)10-8-9-13-33(23,34)35;1-17-23(16-38)37-15-24(17)41-26-21(12-18-9-10-20(32)13-22(18)35-26)31(33,34)11-7-6-8-19-14-30(19,5)42-28(40)36-25(27(37)39)29(2,3)4;;;/h12-13,15-16,21,23,26-28H,7-11,14,17-18H2,1-6H3,(H,38,42);11-12,14-15,19,21,25-27H,7-10,13,16-17H2,1-6H3,(H,37,41);9-10,12-13,17,19,23-25H,6-8,11,14-15H2,1-5H3,(H,36,40);;;/q3*-1;;;/t21-,23+,26-,27+,28-,33-;19-,21+,25+,26-,27+,32+;17-,19+,23+,24-,25+,30+;;;/m100.../s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium)?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium) has a molecular weight of 1984.93 g/mol, XLogP of 17.89, 8 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-13,13-difluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-ethoxy-28-ethyl-13,13-difluoro-20-methyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7,13,13-trifluoro-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3(12),4,6,8,10-pentaene-22,25-dione;tris(vanadium) is sourced from PubChem (CID 159344362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).