12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one

C106H93FN20O19S9 — CID 157352584

About 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one

12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one (PubChem CID 157352584) has the molecular formula C106H93FN20O19S9 and a molecular weight of 2258.63 g/mol. Its IUPAC name is 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one.

Molecular Properties

• Compound Name: 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one
• PubChem CID: 157352584
• Molecular Formula: C106H93FN20O19S9
• Molecular Weight: 2258.63 g/mol
• Exact Mass: 2256.44
• IUPAC Name: 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one
• SMILES: COCCOc1ccc2cc1C(=O)CCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CC[C@@H]1CCN(C1)c1ncnc3c(C)c-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CN(CCO1)c1ncnc3c(C)c-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(F)cc(c1)-c1ncnc3c(C)c-2sc13
• InChI: InChI=1S/C28H24N4O6S3.C27H20FN5O4S2.C26H25N5O4S2.C25H24N6O5S2/c1-36-9-10-38-23-7-5-18-12-19(23)22(33)6-3-17-4-8-24(39-17)26-27-20(30-15-31-26)13-25(40-27)16-11-21(32-41(18,34)35)28(37-2)29-14-16;1-14-22-25-23(32-13-31-22)17-6-15(7-19(28)8-17)11-29-26(34)16-4-3-5-20(9-16)39(35,36)33-21-10-18(24(14)38-25)12-30-27(21)37-2;1-15-22-24-25(29-14-28-22)31-9-8-16(13-31)6-7-21(32)17-4-3-5-19(10-17)37(33,34)30-20-11-18(23(15)36-24)12-27-26(20)35-2;1-14-20-22-23(29-13-28-20)31-6-7-36-17(12-31)11-26-24(32)15-4-3-5-18(8-15)38(33,34)30-19-9-16(21(14)37-22)10-27-25(19)35-2/h4-5,7-8,11-15,32H,3,6,9-10H2,1-2H3;3-10,12-13,33H,11H2,1-2H3,(H,29,34);3-5,10-12,14,16,30H,6-9,13H2,1-2H3;3-5,8-10,13,17,30H,6-7,11-12H2,1-2H3,(H,26,32)/t;;16-;17-/m..11/s1
• InChIKey: BHSBSAHXOYSCFQ-WKPIWSCDSA-N
• XLogP: 17.86
• TPSA: 502.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 8
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.63
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one?

The IUPAC name of 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one (CID 157352584) is 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one.

What is the SMILES notation for 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one?

The canonical SMILES for 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one is COCCOc1ccc2cc1C(=O)CCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CC[C@@H]1CCN(C1)c1ncnc3c(C)c-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CN(CCO1)c1ncnc3c(C)c-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(F)cc(c1)-c1ncnc3c(C)c-2sc13.

What is the InChIKey of 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one?

The InChIKey is BHSBSAHXOYSCFQ-WKPIWSCDSA-N. The full InChI is InChI=1S/C28H24N4O6S3.C27H20FN5O4S2.C26H25N5O4S2.C25H24N6O5S2/c1-36-9-10-38-23-7-5-18-12-19(23)22(33)6-3-17-4-8-24(39-17)26-27-20(30-15-31-26)13-25(40-27)16-11-21(32-41(18,34)35)28(37-2)29-14-16;1-14-22-25-23(32-13-31-22)17-6-15(7-19(28)8-17)11-29-26(34)16-4-3-5-20(9-16)39(35,36)33-21-10-18(24(14)38-25)12-30-27(21)37-2;1-15-22-24-25(29-14-28-22)31-9-8-16(13-31)6-7-21(32)17-4-3-5-19(10-17)37(33,34)30-20-11-18(23(15)36-24)12-27-26(20)35-2;1-14-20-22-23(29-13-28-20)31-6-7-36-17(12-31)11-26-24(32)15-4-3-5-18(8-15)38(33,34)30-19-9-16(21(14)37-22)10-27-25(19)35-2/h4-5,7-8,11-15,32H,3,6,9-10H2,1-2H3;3-10,12-13,33H,11H2,1-2H3,(H,29,34);3-5,10-12,14,16,30H,6-9,13H2,1-2H3;3-5,8-10,13,17,30H,6-7,11-12H2,1-2H3,(H,26,32)/t;;16-;17-/m..11/s1.

What are the key properties of 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one?

12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one has a molecular weight of 2258.63 g/mol, XLogP of 17.86, 8 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 12-fluoro-26-methoxy-32-methyl-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;25-methoxy-18-(2-methoxyethoxy)-22,22-dioxo-3,22λ6,30-trithia-6,8,23,26-tetrazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-one;(13R)-25-methoxy-31-methyl-22,22-dioxo-3,22λ6-dithia-6,8,10,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,17(29),18,20,24,26-decaen-16-one;(14R)-26-methoxy-32-methyl-23,23-dioxo-13-oxa-3,23λ6-dithia-6,8,10,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,18(30),19,21,25,27-decaen-17-one is sourced from PubChem (CID 157352584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).