(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium)

C104H137F2N12O18V3-3 — CID 158036312

About (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium)

(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium) (PubChem CID 158036312) has the molecular formula C104H137F2N12O18V3-3 and a molecular weight of 2034.13 g/mol. Its IUPAC name is (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium).

Molecular Properties

• Compound Name: (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium)
• PubChem CID: 158036312
• Molecular Formula: C104H137F2N12O18V3-3
• Molecular Weight: 2034.13 g/mol
• Exact Mass: 2032.85
• IUPAC Name: (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3[C@H]4CC[C@H](C4)[C@H]3CCCCC(F)(F)c3nc4ccc(OC)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@@H]3[C@H]4CC[C@H](C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V]
• InChI: InChI=1S/C35H45F2N4O6.C35H47N4O6.C34H45N4O6.3V/c1-6-22-26(18-42)41-17-27(22)46-31-29(38-24-13-12-21(45-5)16-25(24)39-31)35(36,37)14-8-7-9-23-19-10-11-20(15-19)28(23)47-33(44)40-30(32(41)43)34(2,3)4;1-6-23-28(19-40)39-18-29(23)44-32-26(36-25-15-14-22(43-5)17-27(25)37-32)11-9-7-8-10-24-20-12-13-21(16-20)30(24)45-34(42)38-31(33(39)41)35(2,3)4;1-19-27(18-39)38-17-28(19)43-31-25(35-24-14-13-22(42-5)16-26(24)36-31)10-8-6-7-9-23-20-11-12-21(15-20)29(23)44-33(41)37-30(32(38)40)34(2,3)4;;;/h12-13,16,19-20,22-23,26-28,30H,6-11,14-15,17H2,1-5H3,(H,40,44);14-15,17,20-21,23-24,28-31H,6-13,16,18H2,1-5H3,(H,38,42);13-14,16,19-21,23,27-30H,6-12,15,17H2,1-5H3,(H,37,41);;;/q3*-1;;;/t19-,20+,22+,23-,26-,27+,28-,30-;20-,21+,23+,24-,28-,29+,30-,31-;19-,20+,21-,23+,27+,28-,29+,30+;;;/m110.../s1
• InChIKey: HTMVVKRPOYFULG-LNJDSPOBSA-N
• XLogP: 16.37
• TPSA: 359.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.13
LogP ≤ 5	16.37
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,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium)?

The IUPAC name of (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium) (CID 158036312) is (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium).

What is the SMILES notation for (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium)?

The canonical SMILES for (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3[C@H]4CC[C@H](C4)[C@H]3CCCCC(F)(F)c3nc4ccc(OC)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@@H]3[C@H]4CC[C@H](C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V].

What is the InChIKey of (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium)?

The InChIKey is HTMVVKRPOYFULG-LNJDSPOBSA-N. The full InChI is InChI=1S/C35H45F2N4O6.C35H47N4O6.C34H45N4O6.3V/c1-6-22-26(18-42)41-17-27(22)46-31-29(38-24-13-12-21(45-5)16-25(24)39-31)35(36,37)14-8-7-9-23-19-10-11-20(15-19)28(23)47-33(44)40-30(32(41)43)34(2,3)4;1-6-23-28(19-40)39-18-29(23)44-32-26(36-25-15-14-22(43-5)17-27(25)37-32)11-9-7-8-10-24-20-12-13-21(16-20)30(24)45-34(42)38-31(33(39)41)35(2,3)4;1-19-27(18-39)38-17-28(19)43-31-25(35-24-14-13-22(42-5)16-26(24)36-31)10-8-6-7-9-23-20-11-12-21(15-20)29(23)44-33(41)37-30(32(38)40)34(2,3)4;;;/h12-13,16,19-20,22-23,26-28,30H,6-11,14-15,17H2,1-5H3,(H,40,44);14-15,17,20-21,23-24,28-31H,6-13,16,18H2,1-5H3,(H,38,42);13-14,16,19-21,23,27-30H,6-12,15,17H2,1-5H3,(H,37,41);;;/q3*-1;;;/t19-,20+,22+,23-,26-,27+,28-,30-;20-,21+,23+,24-,28-,29+,30-,31-;19-,20+,21-,23+,27+,28-,29+,30+;;;/m110.../s1.

What are the key properties of (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium)?

(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium) has a molecular weight of 2034.13 g/mol, XLogP of 16.37, 8 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-7,7-difluoro-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-20-ethyl-13-methoxy-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-20-methyl-21-(oxomethyl)-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;tris(vanadium) is sourced from PubChem (CID 158036312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).