[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide

C249H408ClN25O41 — CID 165104682

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide (PubChem CID 165104682) has the molecular formula C249H408ClN25O41 and a molecular weight of 4443.59 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 165104682
• Molecular Formula: C249H408ClN25O41
• Molecular Weight: 4443.59 g/mol
• Exact Mass: 4440.03
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide
• SMILES: C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)C(C)N(C)C(=O)CCCn2cc(CCC(C)C)nn2)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.CC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(C)C)C(C)(C)c1ccccc1)C(C)(C)C.CCC(=O)C(Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C(C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccc(C)cc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C
• InChI: InChI=1S/C45H76N4O7.C44H74N4O8.C43H61ClN6O8.C43H72N4O8.C43H74N4O7.C31H51N3O3/c1-15-31(9)42(48(12)45(54)34(28(3)4)26-38(51)41(29(5)6)47(11)30(7)8)39(55-13)27-40(52)49-24-20-23-36(49)43(56-14)32(10)44(53)46-35(37(50)16-2)25-33-21-18-17-19-22-33;1-15-30(9)40(47(12)43(52)33(26(2)3)24-36(49)39(27(4)5)46(11)28(6)7)37(55-13)25-38(50)48-22-16-17-35(48)41(56-14)31(10)42(51)45-34(44(53)54)23-32-20-18-29(8)19-21-32;1-25(2)16-17-32-24-50(47-46-32)18-12-15-36(51)48(9)30(7)40(53)57-35-22-37(52)49(10)33-21-31(20-27(4)38(33)44)19-26(3)13-11-14-28(5)43(55)23-34(56-41(54)45-43)29(6)39-42(35,8)58-39;1-14-29(8)39(46(11)42(51)32(26(2)3)24-35(48)38(27(4)5)45(10)28(6)7)36(54-12)25-37(49)47-22-18-21-34(47)40(55-13)30(9)41(50)44-33(43(52)53)23-31-19-16-15-17-20-31;1-15-29(8)39(46(12)43(52)33(26(2)3)24-35(48)38(27(4)5)45(11)28(6)7)36(53-13)25-37(49)47-23-19-22-34(47)41(54-14)30(9)42(51)44-31(10)40(50)32-20-17-16-18-21-32;1-20(2)25(19-22(5)23(6)35)34(13)29(37)26(30(7,8)9)32-28(36)27(33(12)21(3)4)31(10,11)24-17-15-14-16-18-24/h17-19,21-22,28-32,34-36,39,41-43H,15-16,20,23-27H2,1-14H3,(H,46,53);18-21,26-28,30-31,33-35,37,39-41H,15-17,22-25H2,1-14H3,(H,45,51)(H,53,54);11,13-14,20-21,24-25,28-30,34-35,39,55H,12,15-19,22-23H2,1-10H3,(H,45,54);15-17,19-20,26-30,32-34,36,38-40H,14,18,21-25H2,1-13H3,(H,44,50)(H,52,53);16-18,20-21,26-31,33-34,36,38-41,50H,15,19,22-25H2,1-14H3,(H,44,51);14-21,25-27H,1-13H3,(H,32,36)/b;;14-11+,26-13+;;;22-19+/t31?,32-,34+,35?,36+,39-,41+,42+,43-;30?,31-,33+,34?,35+,37-,39+,40+,41-;28-,29-,30?,34+,35+,39+,42+,43+;29?,30-,32+,33?,34+,36-,38+,39+,40-;29?,30-,31-,33+,34+,36-,38+,39+,40-,41-;25-,26-,27-/m111111/s1
• InChIKey: YXUPRHVRQGLFDZ-XDSFZARBSA-N
• XLogP: 34.21
• TPSA: 784.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 47
• Rotatable Bonds: 113
• Heavy Atoms: 316
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4443.59
LogP ≤ 5	34.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide (CID 165104682) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide is C/C1=C\C=C\[C@@H](C)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)C(C)N(C)C(=O)CCCn2cc(CCC(C)C)nn2)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.CC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(C)C)C(C)(C)c1ccccc1)C(C)(C)C.CCC(=O)C(Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H](C(C)CC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccc(C)cc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)C)C(C)C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is YXUPRHVRQGLFDZ-XDSFZARBSA-N. The full InChI is InChI=1S/C45H76N4O7.C44H74N4O8.C43H61ClN6O8.C43H72N4O8.C43H74N4O7.C31H51N3O3/c1-15-31(9)42(48(12)45(54)34(28(3)4)26-38(51)41(29(5)6)47(11)30(7)8)39(55-13)27-40(52)49-24-20-23-36(49)43(56-14)32(10)44(53)46-35(37(50)16-2)25-33-21-18-17-19-22-33;1-15-30(9)40(47(12)43(52)33(26(2)3)24-36(49)39(27(4)5)46(11)28(6)7)37(55-13)25-38(50)48-22-16-17-35(48)41(56-14)31(10)42(51)45-34(44(53)54)23-32-20-18-29(8)19-21-32;1-25(2)16-17-32-24-50(47-46-32)18-12-15-36(51)48(9)30(7)40(53)57-35-22-37(52)49(10)33-21-31(20-27(4)38(33)44)19-26(3)13-11-14-28(5)43(55)23-34(56-41(54)45-43)29(6)39-42(35,8)58-39;1-14-29(8)39(46(11)42(51)32(26(2)3)24-35(48)38(27(4)5)45(10)28(6)7)36(54-12)25-37(49)47-22-18-21-34(47)40(55-13)30(9)41(50)44-33(43(52)53)23-31-19-16-15-17-20-31;1-15-29(8)39(46(12)43(52)33(26(2)3)24-35(48)38(27(4)5)45(11)28(6)7)36(53-13)25-37(49)47-23-19-22-34(47)41(54-14)30(9)42(51)44-31(10)40(50)32-20-17-16-18-21-32;1-20(2)25(19-22(5)23(6)35)34(13)29(37)26(30(7,8)9)32-28(36)27(33(12)21(3)4)31(10,11)24-17-15-14-16-18-24/h17-19,21-22,28-32,34-36,39,41-43H,15-16,20,23-27H2,1-14H3,(H,46,53);18-21,26-28,30-31,33-35,37,39-41H,15-17,22-25H2,1-14H3,(H,45,51)(H,53,54);11,13-14,20-21,24-25,28-30,34-35,39,55H,12,15-19,22-23H2,1-10H3,(H,45,54);15-17,19-20,26-30,32-34,36,38-40H,14,18,21-25H2,1-13H3,(H,44,50)(H,52,53);16-18,20-21,26-31,33-34,36,38-41,50H,15,19,22-25H2,1-14H3,(H,44,51);14-21,25-27H,1-13H3,(H,32,36)/b;;14-11+,26-13+;;;22-19+/t31?,32-,34+,35?,36+,39-,41+,42+,43-;30?,31-,33+,34?,35+,37-,39+,40+,41-;28-,29-,30?,34+,35+,39+,42+,43+;29?,30-,32+,33?,34+,36-,38+,39+,40-;29?,30-,31-,33+,34+,36-,38+,39+,40-,41-;25-,26-,27-/m111111/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 4443.59 g/mol, XLogP of 34.21, 113 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-[4-[4-(3-methylbutyl)triazol-1-yl]butanoyl]amino]propanoate;(2S)-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]-3-phenylbutanoyl]amino]butanamide;(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-(4-methylphenyl)propanoic acid;2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(3-oxo-1-phenylpentan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 165104682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).