(7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one

C231H328N26O30 — CID 167589158

IUPAC(7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
SMILESCCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)cn4)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(C(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(CCC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(OC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(OCC(C)C)cc(c31)CCCCCCCCCCCO2
InChIInChI=1S/C36H46N6O4.C34H45N5O4.C34H51N3O4.C33H49N3O5.C32H47N3O5.C32H47N3O4.C30H43N3O4/c1-4-30(44)36-31-15-16-40(36)33(45)23-42-35-26(14-12-10-8-6-5-7-9-11-13-17-46-31)19-27(20-29(35)34(39-42)25(3)43)28-21-37-32-18-24(2)38-41(32)22-28;1-4-29(41)34-30-15-16-38(34)31(42)22-39-33-25(14-12-10-8-6-5-7-9-11-13-17-43-30)18-26(28-21-35-23(2)20-36-28)19-27(33)32(37-39)24(3)40;1-5-29(39)34-30-18-19-36(34)31(40)23-37-33-27(15-13-11-9-7-6-8-10-12-14-20-41-30)21-26(17-16-24(2)3)22-28(33)32(35-37)25(4)38;1-5-28(38)33-29-16-17-35(33)30(39)21-36-32-25(15-13-11-9-7-6-8-10-12-14-18-40-29)19-26(41-22-23(2)3)20-27(32)31(34-36)24(4)37;1-5-27(37)32-28-16-17-34(32)29(38)21-35-31-24(15-13-11-9-7-6-8-10-12-14-18-39-28)19-25(40-22(2)3)20-26(31)30(33-35)23(4)36;1-5-27(37)32-28-16-17-34(32)29(38)21-35-31-24(15-13-11-9-7-6-8-10-12-14-18-39-28)19-25(22(2)3)20-26(31)30(33-35)23(4)36;1-4-25(35)30-26-15-16-32(30)27(36)20-33-29-23(18-21(2)19-24(29)28(31-33)22(3)34)14-12-10-8-6-5-7-9-11-13-17-37-26/h18-22,31,36H,4-17,23H2,1-3H3;18-21,30,34H,4-17,22H2,1-3H3;21-22,24,30,34H,5-20,23H2,1-4H3;19-20,23,29,33H,5-18,21-22H2,1-4H3;19-20,22,28,32H,5-18,21H2,1-4H3;19-20,22,28,32H,5-18,21H2,1-4H3;18-19,26,30H,4-17,20H2,1-3H3/t31-,36-;2*30-,34-;29-,33-;2*28-,32-;26-,30-/m1111111/s1
InChIKeyIEUWQIIELTUXQC-AXIFSBPOSA-N
MW3949.32 g/mol
LogP43.52
Rot. Bonds32

About (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one

(7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one (PubChem CID 167589158) has the molecular formula C231H328N26O30 and a molecular weight of 3949.32 g/mol. Its IUPAC name is (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one.

Molecular Properties

Compound Name(7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
PubChem CID167589158
Molecular FormulaC231H328N26O30
Molecular Weight3949.32 g/mol
Exact Mass3946.49
IUPAC Name(7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
SMILESCCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)cn4)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(C(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(CCC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(OC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(OCC(C)C)cc(c31)CCCCCCCCCCCO2
InChIInChI=1S/C36H46N6O4.C34H45N5O4.C34H51N3O4.C33H49N3O5.C32H47N3O5.C32H47N3O4.C30H43N3O4/c1-4-30(44)36-31-15-16-40(36)33(45)23-42-35-26(14-12-10-8-6-5-7-9-11-13-17-46-31)19-27(20-29(35)34(39-42)25(3)43)28-21-37-32-18-24(2)38-41(32)22-28;1-4-29(41)34-30-15-16-38(34)31(42)22-39-33-25(14-12-10-8-6-5-7-9-11-13-17-43-30)18-26(28-21-35-23(2)20-36-28)19-27(33)32(37-39)24(3)40;1-5-29(39)34-30-18-19-36(34)31(40)23-37-33-27(15-13-11-9-7-6-8-10-12-14-20-41-30)21-26(17-16-24(2)3)22-28(33)32(35-37)25(4)38;1-5-28(38)33-29-16-17-35(33)30(39)21-36-32-25(15-13-11-9-7-6-8-10-12-14-18-40-29)19-26(41-22-23(2)3)20-27(32)31(34-36)24(4)37;1-5-27(37)32-28-16-17-34(32)29(38)21-35-31-24(15-13-11-9-7-6-8-10-12-14-18-39-28)19-25(40-22(2)3)20-26(31)30(33-35)23(4)36;1-5-27(37)32-28-16-17-34(32)29(38)21-35-31-24(15-13-11-9-7-6-8-10-12-14-18-39-28)19-25(22(2)3)20-26(31)30(33-35)23(4)36;1-4-25(35)30-26-15-16-32(30)27(36)20-33-29-23(18-21(2)19-24(29)28(31-33)22(3)34)14-12-10-8-6-5-7-9-11-13-17-37-26/h18-22,31,36H,4-17,23H2,1-3H3;18-21,30,34H,4-17,22H2,1-3H3;21-22,24,30,34H,5-20,23H2,1-4H3;19-20,23,29,33H,5-18,21-22H2,1-4H3;19-20,22,28,32H,5-18,21H2,1-4H3;19-20,22,28,32H,5-18,21H2,1-4H3;18-19,26,30H,4-17,20H2,1-3H3/t31-,36-;2*30-,34-;29-,33-;2*28-,32-;26-,30-/m1111111/s1
InChIKeyIEUWQIIELTUXQC-AXIFSBPOSA-N
XLogP43.52
TPSA644.93 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds32
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003949.32
LogP ≤ 543.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

Analyze (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?
The IUPAC name of (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one (CID 167589158) is (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one.
What is the SMILES notation for (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?
The canonical SMILES for (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one is CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)cn4)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc5cc(C)nn5c4)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(C(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(CCC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(OC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(OCC(C)C)cc(c31)CCCCCCCCCCCO2.
What is the InChIKey of (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?
The InChIKey is IEUWQIIELTUXQC-AXIFSBPOSA-N. The full InChI is InChI=1S/C36H46N6O4.C34H45N5O4.C34H51N3O4.C33H49N3O5.C32H47N3O5.C32H47N3O4.C30H43N3O4/c1-4-30(44)36-31-15-16-40(36)33(45)23-42-35-26(14-12-10-8-6-5-7-9-11-13-17-46-31)19-27(20-29(35)34(39-42)25(3)43)28-21-37-32-18-24(2)38-41(32)22-28;1-4-29(41)34-30-15-16-38(34)31(42)22-39-33-25(14-12-10-8-6-5-7-9-11-13-17-43-30)18-26(28-21-35-23(2)20-36-28)19-27(33)32(37-39)24(3)40;1-5-29(39)34-30-18-19-36(34)31(40)23-37-33-27(15-13-11-9-7-6-8-10-12-14-20-41-30)21-26(17-16-24(2)3)22-28(33)32(35-37)25(4)38;1-5-28(38)33-29-16-17-35(33)30(39)21-36-32-25(15-13-11-9-7-6-8-10-12-14-18-40-29)19-26(41-22-23(2)3)20-27(32)31(34-36)24(4)37;1-5-27(37)32-28-16-17-34(32)29(38)21-35-31-24(15-13-11-9-7-6-8-10-12-14-18-39-28)19-25(40-22(2)3)20-26(31)30(33-35)23(4)36;1-5-27(37)32-28-16-17-34(32)29(38)21-35-31-24(15-13-11-9-7-6-8-10-12-14-18-39-28)19-25(22(2)3)20-26(31)30(33-35)23(4)36;1-4-25(35)30-26-15-16-32(30)27(36)20-33-29-23(18-21(2)19-24(29)28(31-33)22(3)34)14-12-10-8-6-5-7-9-11-13-17-37-26/h18-22,31,36H,4-17,23H2,1-3H3;18-21,30,34H,4-17,22H2,1-3H3;21-22,24,30,34H,5-20,23H2,1-4H3;19-20,23,29,33H,5-18,21-22H2,1-4H3;19-20,22,28,32H,5-18,21H2,1-4H3;19-20,22,28,32H,5-18,21H2,1-4H3;18-19,26,30H,4-17,20H2,1-3H3/t31-,36-;2*30-,34-;29-,33-;2*28-,32-;26-,30-/m1111111/s1.
What are the key properties of (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?
(7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one has a molecular weight of 3949.32 g/mol, XLogP of 43.52, 32 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one is sourced from PubChem (CID 167589158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).