(1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium)

C103H137F4N12O21V3-3 — CID 160628853

About (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium)

(1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium) (PubChem CID 160628853) has the molecular formula C103H137F4N12O21V3-3 and a molecular weight of 2108.12 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium)
• PubChem CID: 160628853
• Molecular Formula: C103H137F4N12O21V3-3
• Molecular Weight: 2108.12 g/mol
• Exact Mass: 2106.83
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.[H][H].[H][H].[H][H].[V].[V].[V]
• InChI: InChI=1S/C36H47N4O7.C34H43F2N4O7.C33H41F2N4O7.3V.3H2/c1-4-23-29(20-41)40-19-31(23)46-33-27(37-26-11-10-22(44-3)18-28(26)38-33)9-7-5-6-8-24-25-16-21(25)17-30(24)47-35(43)39-32(34(40)42)36(2)12-14-45-15-13-36;1-5-22-25(19-41)40-18-26(22)46-29-27(37-23-10-9-21(44-4)16-24(23)38-29)34(35,36)11-7-6-8-20-17-33(20,3)47-31(43)39-28(30(40)42)32(2)12-14-45-15-13-32;1-4-21-24(18-40)39-17-26(21)45-29-27(36-22-9-8-20(43-3)16-23(22)37-29)33(34,35)10-6-5-7-19-15-25(19)46-31(42)38-28(30(39)41)32(2)11-13-44-14-12-32;;;;;;/h10-11,18,21,23-25,29-32H,4-9,12-17,19H2,1-3H3,(H,39,43);9-10,16,20,22,25-26,28H,5-8,11-15,17-18H2,1-4H3,(H,39,43);8-9,16,19,21,24-26,28H,4-7,10-15,17H2,1-3H3,(H,38,42);;;;3*1H/q3*-1;;;;;;/t21?,23-,24+,25?,29+,30+,31-,32+;20-,22+,25-,26+,28-,33-;19-,21+,24-,25-,26+,28-;;;;;;/m011....../s1
• InChIKey: XPIGLFJEOKCPQZ-SMSLCKQISA-N
• XLogP: 15.30
• TPSA: 387.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.12
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	3
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 (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium)?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium) (CID 160628853) is (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium).

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium)?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.[H][H].[H][H].[H][H].[V].[V].[V].

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium)?

The InChIKey is XPIGLFJEOKCPQZ-SMSLCKQISA-N. The full InChI is InChI=1S/C36H47N4O7.C34H43F2N4O7.C33H41F2N4O7.3V.3H2/c1-4-23-29(20-41)40-19-31(23)46-33-27(37-26-11-10-22(44-3)18-28(26)38-33)9-7-5-6-8-24-25-16-21(25)17-30(24)47-35(43)39-32(34(40)42)36(2)12-14-45-15-13-36;1-5-22-25(19-41)40-18-26(22)46-29-27(37-23-10-9-21(44-4)16-24(23)38-29)34(35,36)11-7-6-8-20-17-33(20,3)47-31(43)39-28(30(40)42)32(2)12-14-45-15-13-32;1-4-21-24(18-40)39-17-26(21)45-29-27(36-22-9-8-20(43-3)16-23(22)37-29)33(34,35)10-6-5-7-19-15-25(19)46-31(42)38-28(30(39)41)32(2)11-13-44-14-12-32;;;;;;/h10-11,18,21,23-25,29-32H,4-9,12-17,19H2,1-3H3,(H,39,43);9-10,16,20,22,25-26,28H,5-8,11-15,17-18H2,1-4H3,(H,39,43);8-9,16,19,21,24-26,28H,4-7,10-15,17H2,1-3H3,(H,38,42);;;;3*1H/q3*-1;;;;;;/t21?,23-,24+,25?,29+,30+,31-,32+;20-,22+,25-,26+,28-,33-;19-,21+,24-,25-,26+,28-;;;;;;/m011....../s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium)?

(1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium) has a molecular weight of 2108.12 g/mol, XLogP of 15.30, 12 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-24-(4-methyloxan-4-yl)-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,20R,24S,27S,28S)-28-ethyl-13,13-difluoro-7-methoxy-24-(4-methyloxan-4-yl)-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,23R,27S,30S,31S)-31-ethyl-7-methoxy-27-(4-methyloxan-4-yl)-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;molecular hydrogen;tris(vanadium) is sourced from PubChem (CID 160628853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).