(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium)

C96H126F6N9O18V3-3 — CID 159837735

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium)

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium) (PubChem CID 159837735) has the molecular formula C96H126F6N9O18V3-3 and a molecular weight of 1960.93 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium)
• PubChem CID: 159837735
• Molecular Formula: C96H126F6N9O18V3-3
• Molecular Weight: 1960.93 g/mol
• Exact Mass: 1959.75
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium)
• SMILES: C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccc(O)cc4nc3O2)[C@@H]1[C-]=O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(O)cc4nc3O2)[C@@H]1[C-]=O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)C[C@H]3CCCCCc3nc4ccc(O)cc4nc3O2)[C@@H]1[C-]=O.FCF.FCF.FCF.[V].[V].[V]
• InChI: InChI=1S/C32H42N3O6.C31H40N3O6.C30H38N3O6.3CH2F2.3V/c1-19-26(18-36)35-17-28(19)41-30-24(33-23-14-13-21(37)15-25(23)34-30)11-7-5-6-9-20-10-8-12-27(20)40-29(38)16-22(31(35)39)32(2,3)4;1-18-25(17-35)34-16-26(18)39-28-23(32-22-12-11-20(36)13-24(22)33-28)10-8-6-7-9-19-15-31(19,5)40-27(37)14-21(29(34)38)30(2,3)4;1-17-24(16-34)33-15-26(17)39-28-22(31-21-11-10-19(35)13-23(21)32-28)9-7-5-6-8-18-12-25(18)38-27(36)14-20(29(33)37)30(2,3)4;3*2-1-3;;;/h13-15,19-20,22,26-28,37H,5-12,16-17H2,1-4H3;11-13,18-19,21,25-26,36H,6-10,14-16H2,1-5H3;10-11,13,17-18,20,24-26,35H,5-9,12,14-15H2,1-4H3;3*1H2;;;/q3*-1;;;;;;/t19-,20+,22+,26+,27+,28-;18-,19+,21+,25+,26-,31+;17-,18+,20+,24+,25+,26-;;;;;;/m000....../s1
• InChIKey: IOZPPDCFQGSUQN-QVNRAAQNSA-N
• XLogP: 16.23
• TPSA: 356.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 3
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.93
LogP ≤ 5	16.23
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,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium)?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium) (CID 159837735) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium).

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium)?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium) is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccc(O)cc4nc3O2)[C@@H]1[C-]=O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(O)cc4nc3O2)[C@@H]1[C-]=O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)C[C@H]3CCCCCc3nc4ccc(O)cc4nc3O2)[C@@H]1[C-]=O.FCF.FCF.FCF.[V].[V].[V].

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium)?

The InChIKey is IOZPPDCFQGSUQN-QVNRAAQNSA-N. The full InChI is InChI=1S/C32H42N3O6.C31H40N3O6.C30H38N3O6.3CH2F2.3V/c1-19-26(18-36)35-17-28(19)41-30-24(33-23-14-13-21(37)15-25(23)34-30)11-7-5-6-9-20-10-8-12-27(20)40-29(38)16-22(31(35)39)32(2,3)4;1-18-25(17-35)34-16-26(18)39-28-23(32-22-12-11-20(36)13-24(22)33-28)10-8-6-7-9-19-15-31(19,5)40-27(37)14-21(29(34)38)30(2,3)4;1-17-24(16-34)33-15-26(17)39-28-22(31-21-11-10-19(35)13-23(21)32-28)9-7-5-6-8-18-12-25(18)38-27(36)14-20(29(33)37)30(2,3)4;3*2-1-3;;;/h13-15,19-20,22,26-28,37H,5-12,16-17H2,1-4H3;11-13,18-19,21,25-26,36H,6-10,14-16H2,1-5H3;10-11,13,17-18,20,24-26,35H,5-9,12,14-15H2,1-4H3;3*1H2;;;/q3*-1;;;;;;/t19-,20+,22+,26+,27+,28-;18-,19+,21+,25+,26-,31+;17-,18+,20+,24+,25+,26-;;;;;;/m000....../s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium)?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium) has a molecular weight of 1960.93 g/mol, XLogP of 16.23, 3 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-20,28-dimethyl-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-pentaene-22,25-dione;(1R,18R,22R,26S,29S,30S)-26-tert-butyl-7-hydroxy-30-methyl-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-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-7-hydroxy-28-methyl-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-pentaene-22,25-dione;tris(difluoromethane);tris(vanadium) is sourced from PubChem (CID 159837735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).