(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)

C117H142N9O18V3-3 — CID 159892083

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) (PubChem CID 159892083) has the molecular formula C117H142N9O18V3-3 and a molecular weight of 2115.30 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)
• PubChem CID: 159892083
• Molecular Formula: C117H142N9O18V3-3
• Molecular Weight: 2115.30 g/mol
• Exact Mass: 2113.88
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1c1ccccc1.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1c1ccccc1.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)CCC[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1c1ccccc1.[V].[V].[V]
• InChI: InChI=1S/C40H48N3O6.C39H48N3O6.C38H46N3O6.3V/c1-40(2,3)29-21-35(45)49-37-26-16-15-25(19-26)28(37)13-9-6-10-14-31-38(42-32-20-27(47-4)17-18-30(32)41-31)48-34-22-43(39(29)46)33(23-44)36(34)24-11-7-5-8-12-24;1-38(2,3)28-22-34(44)48-39(4)20-12-16-26(39)15-10-7-11-17-30-36(41-31-21-27(46-5)18-19-29(31)40-30)47-33-23-42(37(28)45)32(24-43)35(33)25-13-8-6-9-14-25;1-38(2,3)27-21-34(43)46-32-17-11-15-24(32)12-7-6-10-16-29-36(40-30-20-26(45-4)18-19-28(30)39-29)47-33-22-41(37(27)44)31(23-42)35(33)25-13-8-5-9-14-25;;;/h5,7-8,11-12,17-18,20,25-26,28-29,33-34,36-37H,6,9-10,13-16,19,21-22H2,1-4H3;6,8-9,13-14,18-19,21,26,28,32-33,35H,7,10-12,15-17,20,22-23H2,1-5H3;5,8-9,13-14,18-20,24,27,31-33,35H,6-7,10-12,15-17,21-22H2,1-4H3;;;/q3*-1;;;/t25-,26+,28-,29-,33-,34+,36+,37-;26-,28-,32-,33+,35+,39-;24-,27-,31-,32-,33+,35+;;;/m111.../s1
• InChIKey: YGFWAUFWMMMRNM-YZXDBIJJSA-N
• XLogP: 19.74
• TPSA: 323.76 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2115.30
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	0
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,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) (CID 159892083) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium).

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1c1ccccc1.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1c1ccccc1.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)CCC[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1c1ccccc1.[V].[V].[V].

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)?

The InChIKey is YGFWAUFWMMMRNM-YZXDBIJJSA-N. The full InChI is InChI=1S/C40H48N3O6.C39H48N3O6.C38H46N3O6.3V/c1-40(2,3)29-21-35(45)49-37-26-16-15-25(19-26)28(37)13-9-6-10-14-31-38(42-32-20-27(47-4)17-18-30(32)41-31)48-34-22-43(39(29)46)33(23-44)36(34)24-11-7-5-8-12-24;1-38(2,3)28-22-34(44)48-39(4)20-12-16-26(39)15-10-7-11-17-30-36(41-31-21-27(46-5)18-19-29(31)40-30)47-33-23-42(37(28)45)32(24-43)35(33)25-13-8-6-9-14-25;1-38(2,3)27-21-34(43)46-32-17-11-15-24(32)12-7-6-10-16-29-36(40-30-20-26(45-4)18-19-28(30)39-29)47-33-22-41(37(27)44)31(23-42)35(33)25-13-8-5-9-14-25;;;/h5,7-8,11-12,17-18,20,25-26,28-29,33-34,36-37H,6,9-10,13-16,19,21-22H2,1-4H3;6,8-9,13-14,18-19,21,26,28,32-33,35H,7,10-12,15-17,20,22-23H2,1-5H3;5,8-9,13-14,18-20,24,27,31-33,35H,6-7,10-12,15-17,21-22H2,1-4H3;;;/q3*-1;;;/t25-,26+,28-,29-,33-,34+,36+,37-;26-,28-,32-,33+,35+,39-;24-,27-,31-,32-,33+,35+;;;/m111.../s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) has a molecular weight of 2115.30 g/mol, XLogP of 19.74, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,2R,19R,20S,21S,24S,28R,29S)-24-tert-butyl-13-methoxy-21-(oxomethyl)-20-phenyl-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-29-(oxomethyl)-30-phenyl-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) is sourced from PubChem (CID 159892083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).