(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one

C131H149N25O12S — CID 159401230

IUPAC(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one
SMILESCCSCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCn3cncn3)c(c2)C1.CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1.O=C1NC/C=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc1c2
InChIInChI=1S/C29H33N5O3.C27H29N7O2.C27H33N5O3.C27H32N4O2S.C21H22N4O2/c35-28-23-8-5-7-22(19-23)26-11-13-31-29(33-26)32-25-9-10-27(37-18-6-16-34-14-2-3-15-34)24(20-25)21-36-17-4-1-12-30-28;1-33-12-3-2-4-14-35-24-7-5-6-21(17-24)25-10-11-29-27(32-25)31-23-8-9-26(22(16-23)18-33)36-15-13-34-20-28-19-30-34;1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32;1-3-34-17-16-33-26-11-10-23-18-22(26)20-31(2)14-5-4-6-15-32-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-25-11-2-3-12-26-15-18-7-8-20(27-18)19-9-10-22-21(24-19)23-17-6-4-5-16(13-17)14-25/h1,4-5,7-11,13,19-20H,2-3,6,12,14-18,21H2,(H,30,35)(H,31,32,33);2-3,5-11,16-17,19-20H,4,12-15,18H2,1H3,(H,29,31,32);4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);2-10,13H,11-12,14-15H2,1H3,(H,22,23,24)/b4-1+;3-2-;2*5-4-;3-2-
InChIKeyLNJBQFKDQQDELL-CAGJSAQDSA-N
MW2297.86 g/mol
LogP23.16
Rot. Bonds18

About (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one

(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one (PubChem CID 159401230) has the molecular formula C131H149N25O12S and a molecular weight of 2297.86 g/mol. Its IUPAC name is (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one.

Molecular Properties

Compound Name(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one
PubChem CID159401230
Molecular FormulaC131H149N25O12S
Molecular Weight2297.86 g/mol
Exact Mass2296.15
IUPAC Name(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one
SMILESCCSCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCn3cncn3)c(c2)C1.CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1.O=C1NC/C=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc1c2
InChIInChI=1S/C29H33N5O3.C27H29N7O2.C27H33N5O3.C27H32N4O2S.C21H22N4O2/c35-28-23-8-5-7-22(19-23)26-11-13-31-29(33-26)32-25-9-10-27(37-18-6-16-34-14-2-3-15-34)24(20-25)21-36-17-4-1-12-30-28;1-33-12-3-2-4-14-35-24-7-5-6-21(17-24)25-10-11-29-27(32-25)31-23-8-9-26(22(16-23)18-33)36-15-13-34-20-28-19-30-34;1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32;1-3-34-17-16-33-26-11-10-23-18-22(26)20-31(2)14-5-4-6-15-32-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-25-11-2-3-12-26-15-18-7-8-20(27-18)19-9-10-22-21(24-19)23-17-6-4-5-16(13-17)14-25/h1,4-5,7-11,13,19-20H,2-3,6,12,14-18,21H2,(H,30,35)(H,31,32,33);2-3,5-11,16-17,19-20H,4,12-15,18H2,1H3,(H,29,31,32);4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);2-10,13H,11-12,14-15H2,1H3,(H,22,23,24)/b4-1+;3-2-;2*5-4-;3-2-
InChIKeyLNJBQFKDQQDELL-CAGJSAQDSA-N
XLogP23.16
TPSA377.65 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds18
Heavy Atoms169
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002297.86
LogP ≤ 523.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one?
The IUPAC name of (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one (CID 159401230) is (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one.
What is the SMILES notation for (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one?
The canonical SMILES for (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one is CCSCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCn3cncn3)c(c2)C1.CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1.O=C1NC/C=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc1c2.
What is the InChIKey of (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one?
The InChIKey is LNJBQFKDQQDELL-CAGJSAQDSA-N. The full InChI is InChI=1S/C29H33N5O3.C27H29N7O2.C27H33N5O3.C27H32N4O2S.C21H22N4O2/c35-28-23-8-5-7-22(19-23)26-11-13-31-29(33-26)32-25-9-10-27(37-18-6-16-34-14-2-3-15-34)24(20-25)21-36-17-4-1-12-30-28;1-33-12-3-2-4-14-35-24-7-5-6-21(17-24)25-10-11-29-27(32-25)31-23-8-9-26(22(16-23)18-33)36-15-13-34-20-28-19-30-34;1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32;1-3-34-17-16-33-26-11-10-23-18-22(26)20-31(2)14-5-4-6-15-32-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-25-11-2-3-12-26-15-18-7-8-20(27-18)19-9-10-22-21(24-19)23-17-6-4-5-16(13-17)14-25/h1,4-5,7-11,13,19-20H,2-3,6,12,14-18,21H2,(H,30,35)(H,31,32,33);2-3,5-11,16-17,19-20H,4,12-15,18H2,1H3,(H,29,31,32);4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);2-10,13H,11-12,14-15H2,1H3,(H,22,23,24)/b4-1+;3-2-;2*5-4-;3-2-.
What are the key properties of (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one?
(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one has a molecular weight of 2297.86 g/mol, XLogP of 23.16, 18 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(9E)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14(25),15,17,20,22-nonaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-[2-(1,2,4-triazol-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-20-one is sourced from PubChem (CID 159401230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).