2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium)

C102H129N12O18V3-3 — CID 158357355

About 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium)

2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium) (PubChem CID 158357355) has the molecular formula C102H129N12O18V3-3 and a molecular weight of 1964.05 g/mol. Its IUPAC name is 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium).

Molecular Properties

• Compound Name: 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium)
• PubChem CID: 158357355
• Molecular Formula: C102H129N12O18V3-3
• Molecular Weight: 1964.05 g/mol
• Exact Mass: 1962.79
• IUPAC Name: 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;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]1CC#N.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]1CC#N.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1CC#N.[V].[V].[V]
• InChI: InChI=1S/C35H45N4O6.C34H43N4O6.C33H41N4O6.3V/c1-34(2,3)25-19-31(41)45-35(4)16-9-11-22(35)10-7-6-8-12-27-32(38-28-18-23(43-5)13-14-26(28)37-27)44-30-20-39(33(25)42)29(21-40)24(30)15-17-36;1-34(2,3)24-18-31(40)43-29-12-8-10-21(29)9-6-5-7-11-26-32(37-27-17-22(42-4)13-14-25(27)36-26)44-30-19-38(33(24)41)28(20-39)23(30)15-16-35;1-32(2,3)23-16-29(39)43-33(4)17-20(33)9-7-6-8-10-25-30(36-26-15-21(41-5)11-12-24(26)35-25)42-28-18-37(31(23)40)27(19-38)22(28)13-14-34;;;/h13-14,18,22,24-25,29-30H,6-12,15-16,19-20H2,1-5H3;13-14,17,21,23-24,28-30H,5-12,15,18-19H2,1-4H3;11-12,15,20,22-23,27-28H,6-10,13,16-18H2,1-5H3;;;/q3*-1;;;/t22-,24+,25-,29-,30+,35-;21-,23+,24-,28-,29-,30+;20-,22+,23-,27-,28+,33-;;;/m111.../s1
• InChIKey: VOLFGKFRJRZLFA-QNOCEPELSA-N
• XLogP: 15.34
• TPSA: 395.13 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.05
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium)?

The IUPAC name of 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium) (CID 158357355) is 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium).

What is the SMILES notation for 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium)?

The canonical SMILES for 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;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]1CC#N.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]1CC#N.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]2(C)C[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1CC#N.[V].[V].[V].

What is the InChIKey of 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium)?

The InChIKey is VOLFGKFRJRZLFA-QNOCEPELSA-N. The full InChI is InChI=1S/C35H45N4O6.C34H43N4O6.C33H41N4O6.3V/c1-34(2,3)25-19-31(41)45-35(4)16-9-11-22(35)10-7-6-8-12-27-32(38-28-18-23(43-5)13-14-26(28)37-27)44-30-20-39(33(25)42)29(21-40)24(30)15-17-36;1-34(2,3)24-18-31(40)43-29-12-8-10-21(29)9-6-5-7-11-26-32(37-27-17-22(42-4)13-14-25(27)36-26)44-30-19-38(33(24)41)28(20-39)23(30)15-16-35;1-32(2,3)23-16-29(39)43-33(4)17-20(33)9-7-6-8-10-25-30(36-26-15-21(41-5)11-12-24(26)35-25)42-28-18-37(31(23)40)27(19-38)22(28)13-14-34;;;/h13-14,18,22,24-25,29-30H,6-12,15-16,19-20H2,1-5H3;13-14,17,21,23-24,28-30H,5-12,15,18-19H2,1-4H3;11-12,15,20,22-23,27-28H,6-10,13,16-18H2,1-5H3;;;/q3*-1;;;/t22-,24+,25-,29-,30+,35-;21-,23+,24-,28-,29-,30+;20-,22+,23-,27-,28+,33-;;;/m111.../s1.

What are the key properties of 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium)?

2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium) has a molecular weight of 1964.05 g/mol, XLogP of 15.34, 9 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-methoxy-22-methyl-24,27-dioxo-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaen-30-yl]acetonitrile;2-[(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-methoxy-20-methyl-22,25-dioxo-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-28-yl]acetonitrile;tris(vanadium) is sourced from PubChem (CID 158357355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).