(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium)

C94H110F6N15O15V3-3 — CID 159068947

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium)

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium) (PubChem CID 159068947) has the molecular formula C94H110F6N15O15V3-3 and a molecular weight of 1956.82 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium)
• PubChem CID: 159068947
• Molecular Formula: C94H110F6N15O15V3-3
• Molecular Weight: 1956.82 g/mol
• Exact Mass: 1955.65
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;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(C#N)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(C#N)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(C#N)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V]
• InChI: InChI=1S/C32H38F2N5O5.2C31H36F2N5O5.3V/c1-6-20-23(17-40)39-16-24(20)43-27-25(36-21-11-10-18(15-35)13-22(21)37-27)32(33,34)12-8-7-9-19-14-31(19,5)44-29(42)38-26(28(39)41)30(2,3)4;1-17-22(16-39)38-15-23(17)42-26-24(35-20-10-9-18(14-34)12-21(20)36-26)31(32,33)11-7-6-8-19-13-30(19,5)43-28(41)37-25(27(38)40)29(2,3)4;1-5-19-22(16-39)38-15-24(19)42-27-25(35-20-10-9-17(14-34)12-21(20)36-27)31(32,33)11-7-6-8-18-13-23(18)43-29(41)37-26(28(38)40)30(2,3)4;;;/h10-11,13,19-20,23-24,26H,6-9,12,14,16H2,1-5H3,(H,38,42);9-10,12,17,19,22-23,25H,6-8,11,13,15H2,1-5H3,(H,37,41);9-10,12,18-19,22-24,26H,5-8,11,13,15H2,1-4H3,(H,37,41);;;/q3*-1;;;/t19-,20+,23-,24+,26-,31-;17-,19+,22+,23-,25+,30+;18-,19+,22-,23-,24+,26-;;;/m101.../s1
• InChIKey: AFIODAVUAPSKNW-NGAQQFCNSA-N
• XLogP: 14.75
• TPSA: 403.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.82
LogP ≤ 5	14.75
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,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium)?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium) (CID 159068947) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium).

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium)?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;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]3CCCCC(F)(F)c3nc4ccc(C#N)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(C#N)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(C#N)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V].

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium)?

The InChIKey is AFIODAVUAPSKNW-NGAQQFCNSA-N. The full InChI is InChI=1S/C32H38F2N5O5.2C31H36F2N5O5.3V/c1-6-20-23(17-40)39-16-24(20)43-27-25(36-21-11-10-18(15-35)13-22(21)37-27)32(33,34)12-8-7-9-19-14-31(19,5)44-29(42)38-26(28(39)41)30(2,3)4;1-17-22(16-39)38-15-23(17)42-26-24(35-20-10-9-18(14-34)12-21(20)36-26)31(32,33)11-7-6-8-19-13-30(19,5)43-28(41)37-25(27(38)40)29(2,3)4;1-5-19-22(16-39)38-15-24(19)42-27-25(35-20-10-9-17(14-34)12-21(20)36-27)31(32,33)11-7-6-8-18-13-23(18)43-29(41)37-26(28(38)40)30(2,3)4;;;/h10-11,13,19-20,23-24,26H,6-9,12,14,16H2,1-5H3,(H,38,42);9-10,12,17,19,22-23,25H,6-8,11,13,15H2,1-5H3,(H,37,41);9-10,12,18-19,22-24,26H,5-8,11,13,15H2,1-4H3,(H,37,41);;;/q3*-1;;;/t19-,20+,23-,24+,26-,31-;17-,19+,22+,23-,25+,30+;18-,19+,22-,23-,24+,26-;;;/m101.../s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium)?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium) has a molecular weight of 1956.82 g/mol, XLogP of 14.75, 5 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13-difluoro-20,28-dimethyl-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-22,25-dioxo-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-7-carbonitrile;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-22,25-dioxo-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-7-carbonitrile;tris(vanadium) is sourced from PubChem (CID 159068947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).