(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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)

C91H110ClF8N12O15V3-3 — CID 158618373

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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 158618373) has the molecular formula C91H110ClF8N12O15V3-3 and a molecular weight of 1952.22 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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: 158618373
• Molecular Formula: C91H110ClF8N12O15V3-3
• Molecular Weight: 1952.22 g/mol
• Exact Mass: 1950.61
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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]3CCCCC(F)(F)c3nc4ccc(F)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(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)C[C@H]3CCCCC(F)(F)c3nc4ccc(Cl)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V]
• InChI: InChI=1S/C31H38F3N4O5.C30H36ClF2N4O5.C30H36F3N4O5.3V/c1-6-19-22(16-39)38-15-23(19)42-26-24(35-20-11-10-18(32)13-21(20)36-26)31(33,34)12-8-7-9-17-14-30(17,5)43-28(41)37-25(27(38)40)29(2,3)4;1-16-21(15-38)37-14-22(16)41-25-23(34-19-10-9-18(31)12-20(19)35-25)30(32,33)11-7-6-8-17-13-29(17,5)42-27(40)36-24(26(37)39)28(2,3)4;1-5-18-21(15-38)37-14-23(18)41-26-24(34-19-10-9-17(31)13-20(19)35-26)30(32,33)11-7-6-8-16-12-22(16)42-28(40)36-25(27(37)39)29(2,3)4;;;/h10-11,13,17,19,22-23,25H,6-9,12,14-15H2,1-5H3,(H,37,41);9-10,12,16-17,21-22,24H,6-8,11,13-14H2,1-5H3,(H,36,40);9-10,13,16,18,21-23,25H,5-8,11-12,14H2,1-4H3,(H,36,40);;;/q3*-1;;;/t17-,19+,22-,23+,25-,30-;16-,17+,21+,22-,24+,29+;16-,18+,21-,22-,23+,25-;;;/m101.../s1
• InChIKey: XNCHWGAIJYMYKY-URDMTUEFSA-N
• XLogP: 16.07
• TPSA: 332.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.22
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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 158618373) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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]3CCCCC(F)(F)c3nc4ccc(F)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(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)C[C@H]3CCCCC(F)(F)c3nc4ccc(Cl)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V].

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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 XNCHWGAIJYMYKY-URDMTUEFSA-N. The full InChI is InChI=1S/C31H38F3N4O5.C30H36ClF2N4O5.C30H36F3N4O5.3V/c1-6-19-22(16-39)38-15-23(19)42-26-24(35-20-11-10-18(32)13-21(20)36-26)31(33,34)12-8-7-9-17-14-30(17,5)43-28(41)37-25(27(38)40)29(2,3)4;1-16-21(15-38)37-14-22(16)41-25-23(34-19-10-9-18(31)12-20(19)35-25)30(32,33)11-7-6-8-17-13-29(17,5)42-27(40)36-24(26(37)39)28(2,3)4;1-5-18-21(15-38)37-14-23(18)41-26-24(34-19-10-9-17(31)13-20(19)35-26)30(32,33)11-7-6-8-16-12-22(16)42-28(40)36-25(27(37)39)29(2,3)4;;;/h10-11,13,17,19,22-23,25H,6-9,12,14-15H2,1-5H3,(H,37,41);9-10,12,16-17,21-22,24H,6-8,11,13-14H2,1-5H3,(H,36,40);9-10,13,16,18,21-23,25H,5-8,11-12,14H2,1-4H3,(H,36,40);;;/q3*-1;;;/t17-,19+,22-,23+,25-,30-;16-,17+,21+,22-,24+,29+;16-,18+,21-,22-,23+,25-;;;/m101.../s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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 1952.22 g/mol, XLogP of 16.07, 5 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-chloro-13,13-difluoro-20,28-dimethyl-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7,13,13-trifluoro-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 158618373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).