(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium)

C97H125F8N12O18V3-3 — CID 158565961

About (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium)

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium) (PubChem CID 158565961) has the molecular formula C97H125F8N12O18V3-3 and a molecular weight of 2051.95 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium)
• PubChem CID: 158565961
• Molecular Formula: C97H125F8N12O18V3-3
• Molecular Weight: 2051.95 g/mol
• Exact Mass: 2050.74
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccc(OC(F)(F)F)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]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)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC(F)F)cc4nc3O2)[C@@H]1[C-]=O.FC(F)F.[H][H].[V].[V].[V]
• InChI: InChI=1S/C33H42F3N4O6.C33H41F2N4O6.C30H39N4O6.CHF3.3V.H2/c1-5-21-25(18-41)40-17-27(21)44-29-23(37-22-15-14-20(16-24(22)38-29)46-33(34,35)36)12-8-6-7-10-19-11-9-13-26(19)45-31(43)39-28(30(40)42)32(2,3)4;1-17-25(16-40)39-15-27(17)44-29-23(36-22-11-10-19(43-31(34)35)14-24(22)37-29)9-7-5-6-8-20-21-12-18(21)13-26(20)45-32(42)38-28(30(39)41)33(2,3)4;1-5-19-23(16-35)34-15-25(19)39-27-21(31-20-12-11-18(36)14-22(20)32-27)10-8-6-7-9-17-13-24(17)40-29(38)33-26(28(34)37)30(2,3)4;2-1(3)4;;;;/h14-16,19,21,25-28H,5-13,17H2,1-4H3,(H,39,43);10-11,14,17-18,20-21,25-28,31H,5-9,12-13,15H2,1-4H3,(H,38,42);11-12,14,17,19,23-26,36H,5-10,13,15H2,1-4H3,(H,33,38);1H;;;;1H/q3*-1;;;;;/t19-,21+,25-,26-,27+,28-;17-,18?,20+,21?,25+,26+,27-,28+;17-,19+,23-,24-,25+,26-;;;;;/m101...../s1
• InChIKey: RNBGMIZSMZJVLF-ABWBWMCRSA-N
• XLogP: 16.76
• TPSA: 370.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.95
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	4
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,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium)?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium) (CID 158565961) is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium).

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium)?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCCc3nc4ccc(OC(F)(F)F)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]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)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC(F)F)cc4nc3O2)[C@@H]1[C-]=O.FC(F)F.[H][H].[V].[V].[V].

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium)?

The InChIKey is RNBGMIZSMZJVLF-ABWBWMCRSA-N. The full InChI is InChI=1S/C33H42F3N4O6.C33H41F2N4O6.C30H39N4O6.CHF3.3V.H2/c1-5-21-25(18-41)40-17-27(21)44-29-23(37-22-15-14-20(16-24(22)38-29)46-33(34,35)36)12-8-6-7-10-19-11-9-13-26(19)45-31(43)39-28(30(40)42)32(2,3)4;1-17-25(16-40)39-15-27(17)44-29-23(36-22-11-10-19(43-31(34)35)14-24(22)37-29)9-7-5-6-8-20-21-12-18(21)13-26(20)45-32(42)38-28(30(39)41)33(2,3)4;1-5-19-23(16-35)34-15-25(19)39-27-21(31-20-12-11-18(36)14-22(20)32-27)10-8-6-7-9-17-13-24(17)40-29(38)33-26(28(34)37)30(2,3)4;2-1(3)4;;;;/h14-16,19,21,25-28H,5-13,17H2,1-4H3,(H,39,43);10-11,14,17-18,20-21,25-28,31H,5-9,12-13,15H2,1-4H3,(H,38,42);11-12,14,17,19,23-26,36H,5-10,13,15H2,1-4H3,(H,33,38);1H;;;;1H/q3*-1;;;;;/t19-,21+,25-,26-,27+,28-;17-,18?,20+,21?,25+,26+,27-,28+;17-,19+,23-,24-,25+,26-;;;;;/m101...../s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium)?

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium) has a molecular weight of 2051.95 g/mol, XLogP of 16.76, 8 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-7-hydroxy-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[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-30-ethyl-29-(oxomethyl)-7-(trifluoromethoxy)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;fluoroform;molecular hydrogen;tris(vanadium) is sourced from PubChem (CID 158565961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).