(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium)

C67H86F4N6O12V2-2 — CID 160515678

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium)

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium) (PubChem CID 160515678) has the molecular formula C67H86F4N6O12V2-2 and a molecular weight of 1345.33 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium).

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium)
• PubChem CID: 160515678
• Molecular Formula: C67H86F4N6O12V2-2
• Molecular Weight: 1345.33 g/mol
• Exact Mass: 1344.51
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(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)c3c(nc4cc(OC)ccc4c3C)O2)[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)c3c(nc4cc(OC)ccc4c3C)O2)[C@@H]1[C-]=O.[V].[V]
• InChI: InChI=1S/C34H44F2N3O6.C33H42F2N3O6.2V/c1-8-22-25(18-40)39-17-26(22)44-29-27(19(2)23-13-12-21(43-7)15-24(23)37-29)34(35,36)14-10-9-11-20-16-33(20,6)45-31(42)38-28(30(39)41)32(3,4)5;1-7-21-24(17-39)38-16-26(21)43-29-27(18(2)22-12-11-20(42-6)15-23(22)36-29)33(34,35)13-9-8-10-19-14-25(19)44-31(41)37-28(30(38)40)32(3,4)5;;/h12-13,15,20,22,25-26,28H,8-11,14,16-17H2,1-7H3,(H,38,42);11-12,15,19,21,24-26,28H,7-10,13-14,16H2,1-6H3,(H,37,41);;/q2*-1;;/t20-,22+,25-,26+,28-,33-;19-,21+,24-,25-,26+,28-;;/m11../s1
• InChIKey: MVKNTHBOXAZVNQ-NIJLKENJSA-N
• XLogP: 12.07
• TPSA: 214.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.33
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium)?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium) (CID 160515678) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium).

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium)?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(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)c3c(nc4cc(OC)ccc4c3C)O2)[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)c3c(nc4cc(OC)ccc4c3C)O2)[C@@H]1[C-]=O.[V].[V].

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium)?

The InChIKey is MVKNTHBOXAZVNQ-NIJLKENJSA-N. The full InChI is InChI=1S/C34H44F2N3O6.C33H42F2N3O6.2V/c1-8-22-25(18-40)39-17-26(22)44-29-27(19(2)23-13-12-21(43-7)15-24(23)37-29)34(35,36)14-10-9-11-20-16-33(20,6)45-31(42)38-28(30(39)41)32(3,4)5;1-7-21-24(17-39)38-16-26(21)43-29-27(18(2)22-12-11-20(42-6)15-23(22)36-29)33(34,35)13-9-8-10-19-14-25(19)44-31(41)37-28(30(38)40)32(3,4)5;;/h12-13,15,20,22,25-26,28H,8-11,14,16-17H2,1-7H3,(H,38,42);11-12,15,19,21,24-26,28H,7-10,13-14,16H2,1-6H3,(H,37,41);;/q2*-1;;/t20-,22+,25-,26+,28-,33-;19-,21+,24-,25-,26+,28-;;/m11../s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium)?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium) has a molecular weight of 1345.33 g/mol, XLogP of 12.07, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-11,20-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-28-ethyl-13,13-difluoro-7-methoxy-11-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;bis(vanadium) is sourced from PubChem (CID 160515678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).