[(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate

C₁₆₈H₁₉₀N₁₄O₄₁ — CID 157420242

About [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate

[(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate (PubChem CID 157420242) has the molecular formula C₁₆₈H₁₉₀N₁₄O₄₁ and a molecular weight of 3061.42 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate
• PubChem CID: 157420242
• Molecular Formula: C₁₆₈H₁₉₀N₁₄O₄₁
• Molecular Weight: 3061.42 g/mol
• Exact Mass: 3059.32
• IUPAC Name: [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate
• SMILES: CC(=O)OC1[C@H](C)O[C@@H](Oc2cc3c(cc2C)C(=O)N(CCCn2ccnc2)C2c4cc5c(cc4C(=O)C32)OCO5)[C@@H](C)[C@@H]1C.CC(=O)O[C@@H]1[C@H](Oc2cc3c(cc2C)C2C(=O)c4cc5c(cc4C2N(CCCn2ccnc2)C3=O)OCO5)O[C@@H](C)[C@@H](C)[C@H]1C.CC[C@H]1O[C@@H](Oc2cc3c(cc2C)C2C(=O)c4cc5c(cc4C2N(CCCN2CCOCC2)C3=O)OCO5)[C@H](OC(C)=O)[C@@H](C)[C@H]1C.CNCCn1c(=O)c2cc(C)c(O[C@@H]3O[C@@H](C)C(OC(C)=O)[C@@H](C)[C@@H]3C)cc2c2cnc3cc4c(cc3c21)OCO4.CNCCn1c(=O)c2cc(C)c(O[C@@H]3O[C@H](COC(C)=O)C(OC(C)=O)[C@H](C)[C@H]3C)cc2c2cnc3cc4c(cc3c21)OCO4
• InChI: InChI=1S/C36H44N2O9.2C34H37N3O8.C33H37N3O9.C31H35N3O7/c1-6-27-20(3)21(4)34(45-22(5)39)36(46-27)47-28-17-26-23(14-19(28)2)31-32(24-15-29-30(44-18-43-29)16-25(24)33(31)40)38(35(26)41)9-7-8-37-10-12-42-13-11-37;1-17-11-25-22(12-26(17)45-34-19(3)18(2)32(20(4)43-34)44-21(5)38)29-30(37(33(25)40)9-6-8-36-10-7-35-15-36)23-13-27-28(42-16-41-27)14-24(23)31(29)39;1-17-11-22-25(14-26(17)45-34-32(44-21(5)38)19(3)18(2)20(4)43-34)33(40)37(9-6-8-36-10-7-35-15-36)30-23-12-27-28(42-16-41-27)13-24(23)31(39)29(22)30;1-16-9-22-21(10-26(16)44-33-18(3)17(2)31(43-20(5)38)29(45-33)14-40-19(4)37)24-13-35-25-12-28-27(41-15-42-28)11-23(25)30(24)36(32(22)39)8-7-34-6;1-15-9-21-20(10-25(15)41-31-17(3)16(2)29(18(4)39-31)40-19(5)35)23-13-33-24-12-27-26(37-14-38-27)11-22(24)28(23)34(30(21)36)8-7-32-6/h14-17,20-21,27,31-32,34,36H,6-13,18H2,1-5H3;2*7,10-15,18-20,29-30,32,34H,6,8-9,16H2,1-5H3;9-13,17-18,29,31,33-34H,7-8,14-15H2,1-6H3;9-13,16-18,29,31-32H,7-8,14H2,1-6H3/t20-,21+,27-,31?,32?,34-,36+;18-,19-,20-,29?,30?,32?,34-;18-,19+,20-,29?,30?,32-,34-;17-,18-,29-,31?,33-;16-,17-,18-,29?,31-/m10010/s1
• InChIKey: BPHZBJNZRWBFSX-UZIWOQRMSA-N
• XLogP: 22.39
• TPSA: 596.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 52
• Rotatable Bonds: 36
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3061.42
LogP ≤ 5	22.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate?

The IUPAC name of [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate (CID 157420242) is [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate?

The canonical SMILES for [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate is CC(=O)OC1[C@H](C)O[C@@H](Oc2cc3c(cc2C)C(=O)N(CCCn2ccnc2)C2c4cc5c(cc4C(=O)C32)OCO5)[C@@H](C)[C@@H]1C.CC(=O)O[C@@H]1[C@H](Oc2cc3c(cc2C)C2C(=O)c4cc5c(cc4C2N(CCCn2ccnc2)C3=O)OCO5)O[C@@H](C)[C@@H](C)[C@H]1C.CC[C@H]1O[C@@H](Oc2cc3c(cc2C)C2C(=O)c4cc5c(cc4C2N(CCCN2CCOCC2)C3=O)OCO5)[C@H](OC(C)=O)[C@@H](C)[C@H]1C.CNCCn1c(=O)c2cc(C)c(O[C@@H]3O[C@@H](C)C(OC(C)=O)[C@@H](C)[C@@H]3C)cc2c2cnc3cc4c(cc3c21)OCO4.CNCCn1c(=O)c2cc(C)c(O[C@@H]3O[C@H](COC(C)=O)C(OC(C)=O)[C@H](C)[C@H]3C)cc2c2cnc3cc4c(cc3c21)OCO4.

What is the InChIKey of [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate?

The InChIKey is BPHZBJNZRWBFSX-UZIWOQRMSA-N. The full InChI is InChI=1S/C36H44N2O9.2C34H37N3O8.C33H37N3O9.C31H35N3O7/c1-6-27-20(3)21(4)34(45-22(5)39)36(46-27)47-28-17-26-23(14-19(28)2)31-32(24-15-29-30(44-18-43-29)16-25(24)33(31)40)38(35(26)41)9-7-8-37-10-12-42-13-11-37;1-17-11-25-22(12-26(17)45-34-19(3)18(2)32(20(4)43-34)44-21(5)38)29-30(37(33(25)40)9-6-8-36-10-7-35-15-36)23-13-27-28(42-16-41-27)14-24(23)31(29)39;1-17-11-22-25(14-26(17)45-34-32(44-21(5)38)19(3)18(2)20(4)43-34)33(40)37(9-6-8-36-10-7-35-15-36)30-23-12-27-28(42-16-41-27)13-24(23)31(39)29(22)30;1-16-9-22-21(10-26(16)44-33-18(3)17(2)31(43-20(5)38)29(45-33)14-40-19(4)37)24-13-35-25-12-28-27(41-15-42-28)11-23(25)30(24)36(32(22)39)8-7-34-6;1-15-9-21-20(10-25(15)41-31-17(3)16(2)29(18(4)39-31)40-19(5)35)23-13-33-24-12-27-26(37-14-38-27)11-22(24)28(23)34(30(21)36)8-7-32-6/h14-17,20-21,27,31-32,34,36H,6-13,18H2,1-5H3;2*7,10-15,18-20,29-30,32,34H,6,8-9,16H2,1-5H3;9-13,17-18,29,31,33-34H,7-8,14-15H2,1-6H3;9-13,16-18,29,31-32H,7-8,14H2,1-6H3/t20-,21+,27-,31?,32?,34-,36+;18-,19-,20-,29?,30?,32?,34-;18-,19+,20-,29?,30?,32-,34-;17-,18-,29-,31?,33-;16-,17-,18-,29?,31-/m10010/s1.

What are the key properties of [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate?

[(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate has a molecular weight of 3061.42 g/mol, XLogP of 22.39, 36 rotatable bonds, 2 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R,6S)-3-acetyloxy-4,5-dimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-6-ethyl-4,5-dimethyl-2-[[15-methyl-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-3-yl] acetate;[(2S,3S,4R,5S,6S)-2-[[20-(3-imidazol-1-ylpropyl)-15-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]-4,5,6-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-6-[[20-(3-imidazol-1-ylpropyl)-16-methyl-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]oxy]-2,4,5-trimethyloxan-3-yl] acetate;[(2S,4S,5S,6S)-2,4,5-trimethyl-6-[[17-methyl-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-16-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 157420242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157420242 — identifiers, structure, computed properties (public domain)

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