19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one

C129H102F2N28O21S10 — CID 158826505

IUPAC19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1CN(CCO1)c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccc1F)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13
InChIInChI=1S/C28H26N6O4S2.C26H18FN5O4S2.C26H19N5O4S2.C25H17FN6O4S2.C24H22N6O5S2/c1-16(2)27-31-21-12-24-18-11-22(28(38-3)29-13-18)33-40(36,37)20-7-4-6-17(10-20)23(35)8-5-9-34-15-19(14-30-34)25(32-27)26(21)39-24;1-36-26-21-9-17(12-29-26)22-10-20-24(37-22)23(31-13-30-20)14-5-6-19(27)16(7-14)11-28-25(33)15-3-2-4-18(8-15)38(34,35)32-21;1-35-26-22-9-18(14-30-26)23-10-21-24(36-23)20(5-6-28-21)17-7-15(11-27-13-17)12-29-25(32)16-3-2-4-19(8-16)37(33,34)31-22;1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20;1-34-24-19-8-15(10-26-24)20-9-18-21(36-20)22(28-13-27-18)30-5-6-35-16(12-30)11-25-23(31)14-3-2-4-17(7-14)37(32,33)29-19/h4,6-7,10-16,33H,5,8-9H2,1-3H3;2-10,12-13,32H,11H2,1H3,(H,28,33);2-11,13-14,31H,12H2,1H3,(H,29,32);2-8,10-12,32H,9H2,1H3,(H,28,33);2-4,7-10,13,16,29H,5-6,11-12H2,1H3,(H,25,31)/t;;;;16-/m....0/s1
InChIKeyIWNDXAFNLNLSBH-OTJANGPCSA-N
MW2739.08 g/mol
LogP21.13
Rot. Bonds6

About 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one

19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one (PubChem CID 158826505) has the molecular formula C129H102F2N28O21S10 and a molecular weight of 2739.08 g/mol. Its IUPAC name is 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one.

Molecular Properties

Compound Name19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
PubChem CID158826505
Molecular FormulaC129H102F2N28O21S10
Molecular Weight2739.08 g/mol
Exact Mass2736.49
IUPAC Name19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1CN(CCO1)c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccc1F)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13
InChIInChI=1S/C28H26N6O4S2.C26H18FN5O4S2.C26H19N5O4S2.C25H17FN6O4S2.C24H22N6O5S2/c1-16(2)27-31-21-12-24-18-11-22(28(38-3)29-13-18)33-40(36,37)20-7-4-6-17(10-20)23(35)8-5-9-34-15-19(14-30-34)25(32-27)26(21)39-24;1-36-26-21-9-17(12-29-26)22-10-20-24(37-22)23(31-13-30-20)14-5-6-19(27)16(7-14)11-28-25(33)15-3-2-4-18(8-15)38(34,35)32-21;1-35-26-22-9-18(14-30-26)23-10-21-24(36-23)20(5-6-28-21)17-7-15(11-27-13-17)12-29-25(32)16-3-2-4-19(8-16)37(33,34)31-22;1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20;1-34-24-19-8-15(10-26-24)20-9-18-21(36-20)22(28-13-27-18)30-5-6-35-16(12-30)11-25-23(31)14-3-2-4-17(7-14)37(32,33)29-19/h4,6-7,10-16,33H,5,8-9H2,1-3H3;2-10,12-13,32H,11H2,1H3,(H,28,33);2-11,13-14,31H,12H2,1H3,(H,29,32);2-8,10-12,32H,9H2,1H3,(H,28,33);2-4,7-10,13,16,29H,5-6,11-12H2,1H3,(H,25,31)/t;;;;16-/m....0/s1
InChIKeyIWNDXAFNLNLSBH-OTJANGPCSA-N
XLogP21.13
TPSA647.00 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds6
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002739.08
LogP ≤ 521.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Analyze 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The IUPAC name of 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one (CID 158826505) is 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one.
What is the SMILES notation for 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The canonical SMILES for 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1cncc(c1)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)CCCn1cc(cn1)-c1nc(C(C)C)nc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1CN(CCO1)c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(ccc1F)-c1ncnc3cc-2sc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3cc-2sc13.
What is the InChIKey of 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
The InChIKey is IWNDXAFNLNLSBH-OTJANGPCSA-N. The full InChI is InChI=1S/C28H26N6O4S2.C26H18FN5O4S2.C26H19N5O4S2.C25H17FN6O4S2.C24H22N6O5S2/c1-16(2)27-31-21-12-24-18-11-22(28(38-3)29-13-18)33-40(36,37)20-7-4-6-17(10-20)23(35)8-5-9-34-15-19(14-30-34)25(32-27)26(21)39-24;1-36-26-21-9-17(12-29-26)22-10-20-24(37-22)23(31-13-30-20)14-5-6-19(27)16(7-14)11-28-25(33)15-3-2-4-18(8-15)38(34,35)32-21;1-35-26-22-9-18(14-30-26)23-10-21-24(36-23)20(5-6-28-21)17-7-15(11-27-13-17)12-29-25(32)16-3-2-4-19(8-16)37(33,34)31-22;1-36-25-20-5-14(11-29-25)21-7-19-23(37-21)22(31-12-30-19)15-4-13(8-27-10-15)9-28-24(33)17-6-16(2-3-18(17)26)38(34,35)32-20;1-34-24-19-8-15(10-26-24)20-9-18-21(36-20)22(28-13-27-18)30-5-6-35-16(12-30)11-25-23(31)14-3-2-4-17(7-14)37(32,33)29-19/h4,6-7,10-16,33H,5,8-9H2,1-3H3;2-10,12-13,32H,11H2,1H3,(H,28,33);2-11,13-14,31H,12H2,1H3,(H,29,32);2-8,10-12,32H,9H2,1H3,(H,28,33);2-4,7-10,13,16,29H,5-6,11-12H2,1H3,(H,25,31)/t;;;;16-/m....0/s1.
What are the key properties of 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one?
19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one has a molecular weight of 2739.08 g/mol, XLogP of 21.13, 6 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,12,16,24,27-hexazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18,20,22(30),25,27-tridecaen-17-one;13-fluoro-26-methoxy-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(31),11,13,18(30),19,21,25,27-tridecaen-17-one;26-methoxy-23,23-dioxo-3,23λ6-dithia-6,12,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4(9),5,7,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one;(14S)-26-methoxy-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;26-methoxy-23,23-dioxo-7-propan-2-yl-3,23λ6-dithia-6,8,12,13,24,27-hexazahexacyclo[23.3.1.12,5.110,13.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10(31),11,18(30),19,21,25,27-dodecaen-17-one is sourced from PubChem (CID 158826505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).