(2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide

C155H211FIN23O24S — CID 161126528

About (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide

(2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide (PubChem CID 161126528) has the molecular formula C155H211FIN23O24S and a molecular weight of 2959.51 g/mol. Its IUPAC name is (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide.

Molecular Properties

• Compound Name: (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide
• PubChem CID: 161126528
• Molecular Formula: C155H211FIN23O24S
• Molecular Weight: 2959.51 g/mol
• Exact Mass: 2957.48
• IUPAC Name: (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide
• SMILES: C.C1CCOC1.CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]1N[C@@H]1C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C(C)=O)N1[S+]([O-])C(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CNC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.I.[2H]CF
• InChI: InChI=1S/C54H72N8O9S.C50H64N8O8.C45H59N7O6.C4H8O.CH3F.CH4.HI/c1-13-34-19-20-55-28-40(34)47-39-27-54(9,10)30-71-52(69)41-16-15-21-61(57-41)50(67)42(24-33-22-36(25-37(64)23-33)35-17-18-43(38(39)26-35)60(47)14-2)56-49(66)45(31(3)4)59(12)44(65)29-58(11)51(68)48-46(32(5)63)62(48)72(70)53(6,7)8;1-10-31-16-17-51-25-37(31)45-36-24-50(6,7)27-66-49(65)38-13-12-18-58(54-38)47(63)39(21-30-19-33(22-34(60)20-30)32-14-15-40(35(36)23-32)57(45)11-2)52-46(62)44(28(3)4)56(9)41(61)26-55(8)48(64)43-42(53-43)29(5)59;1-9-29-15-16-47-24-35(29)41-34-23-45(5,6)26-58-44(57)36-12-11-17-52(49-36)43(56)37(48-42(55)40(27(3)4)50(8)39(54)25-46-7)20-28-18-31(21-32(53)19-28)30-13-14-38(33(34)22-30)51(41)10-2;1-2-4-5-3-1;1-2;;/h17-20,22-23,25-26,28,31,41-42,45-46,48,57,64H,13-16,21,24,27,29-30H2,1-12H3,(H,56,66);14-17,19-20,22-23,25,28,38-39,42-44,53-54,60H,10-13,18,21,24,26-27H2,1-9H3,(H,52,62);13-16,18-19,21-22,24,27,36-37,40,46,49,53H,9-12,17,20,23,25-26H2,1-8H3,(H,48,55);1-4H2;1H3;1H4;1H/t41-,42-,45-,46+,48+,62?,72?;38-,39-,42+,43+,44-;36-,37-,40-;;;;/m000..../s1/i;;;;1D
• InChIKey: LDWRPSDWIIWYIU-YPCBYCBNSA-N
• XLogP: 17.17
• TPSA: 582.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2959.51
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide?

The IUPAC name of (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide (CID 161126528) is (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide.

What is the SMILES notation for (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide?

The canonical SMILES for (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide is C.C1CCOC1.CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]1N[C@@H]1C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C(C)=O)N1[S+]([O-])C(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CNC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.I.[2H]CF.

What is the InChIKey of (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide?

The InChIKey is LDWRPSDWIIWYIU-YPCBYCBNSA-N. The full InChI is InChI=1S/C54H72N8O9S.C50H64N8O8.C45H59N7O6.C4H8O.CH3F.CH4.HI/c1-13-34-19-20-55-28-40(34)47-39-27-54(9,10)30-71-52(69)41-16-15-21-61(57-41)50(67)42(24-33-22-36(25-37(64)23-33)35-17-18-43(38(39)26-35)60(47)14-2)56-49(66)45(31(3)4)59(12)44(65)29-58(11)51(68)48-46(32(5)63)62(48)72(70)53(6,7)8;1-10-31-16-17-51-25-37(31)45-36-24-50(6,7)27-66-49(65)38-13-12-18-58(54-38)47(63)39(21-30-19-33(22-34(60)20-30)32-14-15-40(35(36)23-32)57(45)11-2)52-46(62)44(28(3)4)56(9)41(61)26-55(8)48(64)43-42(53-43)29(5)59;1-9-29-15-16-47-24-35(29)41-34-23-45(5,6)26-58-44(57)36-12-11-17-52(49-36)43(56)37(48-42(55)40(27(3)4)50(8)39(54)25-46-7)20-28-18-31(21-32(53)19-28)30-13-14-38(33(34)22-30)51(41)10-2;1-2-4-5-3-1;1-2;;/h17-20,22-23,25-26,28,31,41-42,45-46,48,57,64H,13-16,21,24,27,29-30H2,1-12H3,(H,56,66);14-17,19-20,22-23,25,28,38-39,42-44,53-54,60H,10-13,18,21,24,26-27H2,1-9H3,(H,52,62);13-16,18-19,21-22,24,27,36-37,40,46,49,53H,9-12,17,20,23,25-26H2,1-8H3,(H,48,55);1-4H2;1H3;1H4;1H/t41-,42-,45-,46+,48+,62?,72?;38-,39-,42+,43+,44-;36-,37-,40-;;;;/m000..../s1/i;;;;1D;;.

What are the key properties of (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide?

(2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide has a molecular weight of 2959.51 g/mol, XLogP of 17.17, 32 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-acetyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide;[(2S,3R)-2-acetyl-3-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-methylcarbamoyl]aziridin-1-yl]-tert-butyl-oxidosulfanium;deuterio(fluoro)methane;(2S)-N-[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanamide;methane;oxolane;hydroiodide is sourced from PubChem (CID 161126528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).