(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium)

C104H140N9O18V3-3 — CID 159882418

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium)

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium) (PubChem CID 159882418) has the molecular formula C104H140N9O18V3-3 and a molecular weight of 1957.14 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium)
• PubChem CID: 159882418
• Molecular Formula: C104H140N9O18V3-3
• Molecular Weight: 1957.14 g/mol
• Exact Mass: 1955.87
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCCCc3cc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CC4CC4[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCC[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V]
• InChI: InChI=1S/C35H46N3O6.C35H48N3O6.C34H46N3O6.3V/c1-20-28(19-39)38-18-29(20)43-31-22(14-21-12-13-24(42-6)16-27(21)36-31)10-8-7-9-11-26-25-15-23(25)17-35(26,5)44-33(41)37-30(32(38)40)34(2,3)4;1-7-26-28(21-39)38-20-29(26)43-31-23(18-22-15-16-25(42-6)19-27(22)36-31)12-9-8-10-13-24-14-11-17-35(24,5)44-33(41)37-30(32(38)40)34(2,3)4;1-21-27(20-38)37-19-28(21)42-30-23(17-22-14-15-25(41-6)18-26(22)35-30)11-8-7-9-12-24-13-10-16-34(24,5)43-32(40)36-29(31(37)39)33(2,3)4;;;/h12-14,16,20,23,25-26,28-30H,7-11,15,17-18H2,1-6H3,(H,37,41);15-16,18-19,24,26,28-30H,7-14,17,20H2,1-6H3,(H,37,41);14-15,17-18,21,24,27-29H,7-13,16,19H2,1-6H3,(H,36,40);;;/q3*-1;;;/t20-,23?,25?,26+,28+,29-,30+,35+;24-,26+,28-,29+,30-,35-;21-,24+,27+,28-,29+,34+;;;/m010.../s1
• InChIKey: HUCYTDCBHWUIBI-ILKKCUNSSA-N
• XLogP: 17.53
• TPSA: 321.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.14
LogP ≤ 5	17.53
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,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium)?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium) (CID 159882418) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium).

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium)?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCCCc3cc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CC4CC4[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCC[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V].

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium)?

The InChIKey is HUCYTDCBHWUIBI-ILKKCUNSSA-N. The full InChI is InChI=1S/C35H46N3O6.C35H48N3O6.C34H46N3O6.3V/c1-20-28(19-39)38-18-29(20)43-31-22(14-21-12-13-24(42-6)16-27(21)36-31)10-8-7-9-11-26-25-15-23(25)17-35(26,5)44-33(41)37-30(32(38)40)34(2,3)4;1-7-26-28(21-39)38-20-29(26)43-31-23(18-22-15-16-25(42-6)19-27(22)36-31)12-9-8-10-13-24-14-11-17-35(24,5)44-33(41)37-30(32(38)40)34(2,3)4;1-21-27(20-38)37-19-28(21)42-30-23(17-22-14-15-25(41-6)18-26(22)35-30)11-8-7-9-12-24-13-10-16-34(24,5)43-32(40)36-29(31(37)39)33(2,3)4;;;/h12-14,16,20,23,25-26,28-30H,7-11,15,17-18H2,1-6H3,(H,37,41);15-16,18-19,24,26,28-30H,7-14,17,20H2,1-6H3,(H,37,41);14-15,17-18,21,24,27-29H,7-13,16,19H2,1-6H3,(H,36,40);;;/q3*-1;;;/t20-,23?,25?,26+,28+,29-,30+,35+;24-,26+,28-,29+,30-,35-;21-,24+,27+,28-,29+,34+;;;/m010.../s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium)?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium) has a molecular weight of 1957.14 g/mol, XLogP of 17.53, 7 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-23,31-dimethyl-30-(oxomethyl)-2,24-dioxa-4,26,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3(12),4,6,8,10-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22,30-dimethyl-29-(oxomethyl)-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione;tris(vanadium) is sourced from PubChem (CID 159882418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).