(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium)

C99H134F6N11O18V3-3 — CID 161095905

About (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium)

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium) (PubChem CID 161095905) has the molecular formula C99H134F6N11O18V3-3 and a molecular weight of 2033.04 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium)
• PubChem CID: 161095905
• Molecular Formula: C99H134F6N11O18V3-3
• Molecular Weight: 2033.04 g/mol
• Exact Mass: 2031.81
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;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)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.COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CC4CC4[C@H]2CCCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.FCF.[H][H].[H][H].[H][H].[V].[V].[V]
• InChI: InChI=1S/C35H44F2N3O6.C33H43F2N4O6.C30H39N4O6.CH2F2.3V.3H2/c1-19-27(18-41)40-17-28(19)45-30-25(14-20-10-11-22(44-6)15-26(20)38-30)35(36,37)12-8-7-9-24-23-13-21(23)16-34(24,5)46-32(43)39-29(31(40)42)33(2,3)4;1-5-21-25(18-40)39-17-27(21)44-29-23(36-22-15-14-20(43-31(34)35)16-24(22)37-29)12-8-6-7-10-19-11-9-13-26(19)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;;;;;;/h10-11,14-15,19,21,23-24,27-29H,7-9,12-13,16-17H2,1-6H3,(H,39,43);14-16,19,21,25-28,31H,5-13,17H2,1-4H3,(H,38,42);11-12,14,17,19,23-26,36H,5-10,13,15H2,1-4H3,(H,33,38);1H2;;;;3*1H/q3*-1;;;;;;;/t19-,21?,23?,24+,27+,28-,29+,34+;19-,21+,25-,26-,27+,28-;17-,19+,23-,24-,25+,26-;;;;;;;/m011......./s1
• InChIKey: GGAKNETUFCYBJC-QWKZPFGESA-N
• XLogP: 17.61
• TPSA: 357.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.04
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium)?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium) (CID 161095905) is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium).

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium)?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;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)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.COc1ccc2cc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CC4CC4[C@H]2CCCCC3(F)F)[C@H]([C-]=O)[C@@H]1C.FCF.[H][H].[H][H].[H][H].[V].[V].[V].

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium)?

The InChIKey is GGAKNETUFCYBJC-QWKZPFGESA-N. The full InChI is InChI=1S/C35H44F2N3O6.C33H43F2N4O6.C30H39N4O6.CH2F2.3V.3H2/c1-19-27(18-41)40-17-28(19)45-30-25(14-20-10-11-22(44-6)15-26(20)38-30)35(36,37)12-8-7-9-24-23-13-21(23)16-34(24,5)46-32(43)39-29(31(40)42)33(2,3)4;1-5-21-25(18-40)39-17-27(21)44-29-23(36-22-15-14-20(43-31(34)35)16-24(22)37-29)12-8-6-7-10-19-11-9-13-26(19)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;;;;;;/h10-11,14-15,19,21,23-24,27-29H,7-9,12-13,16-17H2,1-6H3,(H,39,43);14-16,19,21,25-28,31H,5-13,17H2,1-4H3,(H,38,42);11-12,14,17,19,23-26,36H,5-10,13,15H2,1-4H3,(H,33,38);1H2;;;;3*1H/q3*-1;;;;;;;/t19-,21?,23?,24+,27+,28-,29+,34+;19-,21+,25-,26-,27+,28-;17-,19+,23-,24-,25+,26-;;;;;;;/m011......./s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium)?

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium) has a molecular weight of 2033.04 g/mol, XLogP of 17.61, 8 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-13,13-difluoro-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-(difluoromethoxy)-30-ethyl-29-(oxomethyl)-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;(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;difluoromethane;molecular hydrogen;tris(vanadium) is sourced from PubChem (CID 161095905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).