(16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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

C124H139ClFN21O11S — CID 158282114

IUPAC(16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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
SMILESCCSCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.CN1C/C=C\CCOc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1.COCCOc1ccc2cc1CN(C)C/C=C\CCOc1cc(F)cc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C27H33N5O3.C27H32N4O2S.C26H29FN4O3.C23H23ClN4O.C21H22N4O2/c1-31-13-3-2-6-17-34-26-10-9-25(35-26)23-11-12-28-27(30-23)29-22-7-8-24(21(19-22)20-31)33-18-16-32-14-4-5-15-32;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;1-31-10-4-3-5-11-33-23-16-19(14-21(27)17-23)24-8-9-28-26(30-24)29-22-6-7-25(20(15-22)18-31)34-13-12-32-2;1-28-12-3-2-4-13-29-20-7-5-6-17(15-20)22-10-11-25-23(27-22)26-19-8-9-21(24)18(14-19)16-28;1-25-12-3-2-4-13-26-20-9-8-19(27-20)18-10-11-22-21(24-18)23-17-7-5-6-16(14-17)15-25/h2-3,7-12,19H,4-6,13-18,20H2,1H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);3-4,6-9,14-17H,5,10-13,18H2,1-2H3,(H,28,29,30);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,25,26,27);2-3,5-11,14H,4,12-13,15H2,1H3,(H,22,23,24)/b3-2-;5-4-;4-3-;2*3-2-
InChIKeyGKIKAUPZPCPOGU-FNNVYBJWSA-N
MW2186.13 g/mol
LogP24.90
Rot. Bonds13

About (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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 (PubChem CID 158282114) has the molecular formula C124H139ClFN21O11S and a molecular weight of 2186.13 g/mol. Its IUPAC name is (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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.

Molecular Properties

Compound Name(16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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
PubChem CID158282114
Molecular FormulaC124H139ClFN21O11S
Molecular Weight2186.13 g/mol
Exact Mass2184.04
IUPAC Name(16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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
SMILESCCSCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.CN1C/C=C\CCOc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1.COCCOc1ccc2cc1CN(C)C/C=C\CCOc1cc(F)cc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C27H33N5O3.C27H32N4O2S.C26H29FN4O3.C23H23ClN4O.C21H22N4O2/c1-31-13-3-2-6-17-34-26-10-9-25(35-26)23-11-12-28-27(30-23)29-22-7-8-24(21(19-22)20-31)33-18-16-32-14-4-5-15-32;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;1-31-10-4-3-5-11-33-23-16-19(14-21(27)17-23)24-8-9-28-26(30-24)29-22-6-7-25(20(15-22)18-31)34-13-12-32-2;1-28-12-3-2-4-13-29-20-7-5-6-17(15-20)22-10-11-25-23(27-22)26-19-8-9-21(24)18(14-19)16-28;1-25-12-3-2-4-13-26-20-9-8-19(27-20)18-10-11-22-21(24-18)23-17-7-5-6-16(14-17)15-25/h2-3,7-12,19H,4-6,13-18,20H2,1H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);3-4,6-9,14-17H,5,10-13,18H2,1-2H3,(H,28,29,30);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,25,26,27);2-3,5-11,14H,4,12-13,15H2,1H3,(H,22,23,24)/b3-2-;5-4-;4-3-;2*3-2-
InChIKeyGKIKAUPZPCPOGU-FNNVYBJWSA-N
XLogP24.90
TPSA317.84 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds13
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002186.13
LogP ≤ 524.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(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-(trifluoromethoxy)-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
CID 158036923
(16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-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
CID 161261926
(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-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
CID 161805350

Frequently Asked Questions

What is the IUPAC name of (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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?
The IUPAC name of (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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 (CID 158282114) is (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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.
What is the SMILES notation for (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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?
The canonical SMILES for (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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 is CCSCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.CN1C/C=C\CCOc2ccc(o2)-c2ccnc(n2)Nc2cccc(c2)C1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1.COCCOc1ccc2cc1CN(C)C/C=C\CCOc1cc(F)cc(c1)-c1ccnc(n1)N2.
What is the InChIKey of (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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?
The InChIKey is GKIKAUPZPCPOGU-FNNVYBJWSA-N. The full InChI is InChI=1S/C27H33N5O3.C27H32N4O2S.C26H29FN4O3.C23H23ClN4O.C21H22N4O2/c1-31-13-3-2-6-17-34-26-10-9-25(35-26)23-11-12-28-27(30-23)29-22-7-8-24(21(19-22)20-31)33-18-16-32-14-4-5-15-32;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;1-31-10-4-3-5-11-33-23-16-19(14-21(27)17-23)24-8-9-28-26(30-24)29-22-6-7-25(20(15-22)18-31)34-13-12-32-2;1-28-12-3-2-4-13-29-20-7-5-6-17(15-20)22-10-11-25-23(27-22)26-19-8-9-21(24)18(14-19)16-28;1-25-12-3-2-4-13-26-20-9-8-19(27-20)18-10-11-22-21(24-18)23-17-7-5-6-16(14-17)15-25/h2-3,7-12,19H,4-6,13-18,20H2,1H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);3-4,6-9,14-17H,5,10-13,18H2,1-2H3,(H,28,29,30);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,25,26,27);2-3,5-11,14H,4,12-13,15H2,1H3,(H,22,23,24)/b3-2-;5-4-;4-3-;2*3-2-.
What are the key properties of (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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 has a molecular weight of 2186.13 g/mol, XLogP of 24.90, 13 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11-chloro-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;(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;(16E)-23-fluoro-11-(2-methoxyethoxy)-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-6,26-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)-6,26-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 is sourced from PubChem (CID 158282114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).