tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

C107H118N28O21S5 — CID 159352396

IUPACtert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
SMILESCC(C)(C)OC(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN(C)CCCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCOCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H27N5O6S.C23H28N6O4S.C22H24N6O4S.C20H21N5O4S.C18H18N6O3S/c1-24(2,3)35-20(31)13-29-12-16-21(28-29)18(30)5-4-8-33-9-10-34-19-11-15(6-7-25-19)23-27-17(14-36-23)22(32)26-16;1-28(2)8-4-9-29-14-17-21(27-29)19(30)5-3-10-32-11-12-33-20-13-16(6-7-24-20)23-26-18(15-34-23)22(31)25-17;29-20-18-13-33-22(26-18)14-1-5-23-15(11-14)2-7-32-10-6-24-21(30)19-17(25-20)12-28(27-19)16-3-8-31-9-4-16;1-2-25-11-14-18(24-25)16(26)4-3-7-28-8-9-29-17-10-13(5-6-21-17)20-23-15(12-30-20)19(27)22-14;1-24-9-13-15(23-24)17(26)20-5-7-27-6-3-12-8-11(2-4-19-12)18-22-14(10-28-18)16(25)21-13/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3,(H,26,32);6-7,13-15H,3-5,8-12H2,1-2H3,(H,25,31);1,5,11-13,16H,2-4,6-10H2,(H,24,30)(H,25,29);5-6,10-12H,2-4,7-9H2,1H3,(H,22,27);2,4,8-10H,3,5-7H2,1H3,(H,20,26)(H,21,25)
InChIKeyLHMJYHLPEHSZNI-UHFFFAOYSA-N
MW2292.63 g/mol
LogP13.19
Rot. Bonds8

About tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (PubChem CID 159352396) has the molecular formula C107H118N28O21S5 and a molecular weight of 2292.63 g/mol. Its IUPAC name is tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione.

Molecular Properties

Compound Nametert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
PubChem CID159352396
Molecular FormulaC107H118N28O21S5
Molecular Weight2292.63 g/mol
Exact Mass2290.76
IUPAC Nametert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
SMILESCC(C)(C)OC(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN(C)CCCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCOCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H27N5O6S.C23H28N6O4S.C22H24N6O4S.C20H21N5O4S.C18H18N6O3S/c1-24(2,3)35-20(31)13-29-12-16-21(28-29)18(30)5-4-8-33-9-10-34-19-11-15(6-7-25-19)23-27-17(14-36-23)22(32)26-16;1-28(2)8-4-9-29-14-17-21(27-29)19(30)5-3-10-32-11-12-33-20-13-16(6-7-24-20)23-26-18(15-34-23)22(31)25-17;29-20-18-13-33-22(26-18)14-1-5-23-15(11-14)2-7-32-10-6-24-21(30)19-17(25-20)12-28(27-19)16-3-8-31-9-4-16;1-2-25-11-14-18(24-25)16(26)4-3-7-28-8-9-29-17-10-13(5-6-21-17)20-23-15(12-30-20)19(27)22-14;1-24-9-13-15(23-24)17(26)20-5-7-27-6-3-12-8-11(2-4-19-12)18-22-14(10-28-18)16(25)21-13/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3,(H,26,32);6-7,13-15H,3-5,8-12H2,1-2H3,(H,25,31);1,5,11-13,16H,2-4,6-10H2,(H,24,30)(H,25,29);5-6,10-12H,2-4,7-9H2,1H3,(H,22,27);2,4,8-10H,3,5-7H2,1H3,(H,20,26)(H,21,25)
InChIKeyLHMJYHLPEHSZNI-UHFFFAOYSA-N
XLogP13.19
TPSA585.52 Ų
H-Bond Donors7
H-Bond Acceptors47
Rotatable Bonds8
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002292.63
LogP ≤ 513.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1047

Analyze tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione with MolForge

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Related Compounds

US9617282, Example 114
CID 86299000
US9617282, Example 108
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US9617282, Example 159
CID 118641173
US9617282, Example 164
CID 118641185
US9617282, Example 167
CID 118641198
US9617282, Example 154
CID 118641213
US9617282, Example 157
CID 118636268
Tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate
CID 146910945
10-[2-(1-Methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 147481983
Tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
CID 149226104
10-(1-Methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 153120267
tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 157206636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The IUPAC name of tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (CID 159352396) is tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione.
What is the SMILES notation for tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The canonical SMILES for tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione is CC(C)(C)OC(=O)Cn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN(C)CCCn1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCOCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCOCCc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The InChIKey is LHMJYHLPEHSZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S.C23H28N6O4S.C22H24N6O4S.C20H21N5O4S.C18H18N6O3S/c1-24(2,3)35-20(31)13-29-12-16-21(28-29)18(30)5-4-8-33-9-10-34-19-11-15(6-7-25-19)23-27-17(14-36-23)22(32)26-16;1-28(2)8-4-9-29-14-17-21(27-29)19(30)5-3-10-32-11-12-33-20-13-16(6-7-24-20)23-26-18(15-34-23)22(31)25-17;29-20-18-13-33-22(26-18)14-1-5-23-15(11-14)2-7-32-10-6-24-21(30)19-17(25-20)12-28(27-19)16-3-8-31-9-4-16;1-2-25-11-14-18(24-25)16(26)4-3-7-28-8-9-29-17-10-13(5-6-21-17)20-23-15(12-30-20)19(27)22-14;1-24-9-13-15(23-24)17(26)20-5-7-27-6-3-12-8-11(2-4-19-12)18-22-14(10-28-18)16(25)21-13/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3,(H,26,32);6-7,13-15H,3-5,8-12H2,1-2H3,(H,25,31);1,5,11-13,16H,2-4,6-10H2,(H,24,30)(H,25,29);5-6,10-12H,2-4,7-9H2,1H3,(H,22,27);2,4,8-10H,3,5-7H2,1H3,(H,20,26)(H,21,25).
What are the key properties of tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione has a molecular weight of 2292.63 g/mol, XLogP of 13.19, 8 rotatable bonds, 7 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)acetate;10-[3-(dimethylamino)propyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-ethyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione is sourced from PubChem (CID 159352396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).