[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate

C201H280Cl4N24O47S4 — CID 157089344

About [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate

[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate (PubChem CID 157089344) has the molecular formula C201H280Cl4N24O47S4 and a molecular weight of 4054.65 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate
• PubChem CID: 157089344
• Molecular Formula: C201H280Cl4N24O47S4
• Molecular Weight: 4054.65 g/mol
• Exact Mass: 4049.79
• IUPAC Name: [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate
• SMILES: C=C1C=CC(=O)N1CCC(=O)C[C@H](CCCCN)C(=O)NC(CSC)C(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.C=C1C=CC(=O)N1CCC(=O)NCCNC(=O)C(CCCCN)NC(=O)C(CCSC)CC(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.C=C1C=CC(=O)N1CCCCCC(=O)NC(CCSC)C(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.C=C1C=CC(=O)N1CCCCCC(=O)NC(CSC)C(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C
• InChI: InChI=1S/C55H79ClN8O13S.C51H71ClN6O12S.C48H66ClN5O11S.C47H64ClN5O11S/c1-32-14-13-15-33(2)55(73)31-42(75-53(72)61-55)35(4)49-54(6,77-49)43(30-47(68)63(8)40-27-37(26-32)28-41(74-9)48(40)56)76-52(71)36(5)62(7)46(67)29-38(20-25-78-10)50(69)60-39(16-11-12-21-57)51(70)59-23-22-58-44(65)19-24-64-34(3)17-18-45(64)66;1-29-14-13-15-30(2)51(66)27-40(68-49(65)55-51)32(4)45-50(6,70-45)41(26-43(61)57(8)38-23-34(22-29)24-39(67-9)44(38)52)69-48(64)33(5)56(7)47(63)37(28-71-10)54-46(62)35(16-11-12-20-53)25-36(59)19-21-58-31(3)17-18-42(58)60;1-28-15-14-16-29(2)48(61)27-37(63-46(60)51-48)31(4)43-47(6,65-43)38(26-41(57)53(8)35-24-33(23-28)25-36(62-9)42(35)49)64-45(59)32(5)52(7)44(58)34(20-22-66-10)50-39(55)17-12-11-13-21-54-30(3)18-19-40(54)56;1-27-15-14-16-28(2)47(60)25-36(62-45(59)50-47)30(4)42-46(6,64-42)37(24-40(56)52(8)34-22-32(21-27)23-35(61-9)41(34)48)63-44(58)31(5)51(7)43(57)33(26-65-10)49-38(54)17-12-11-13-20-53-29(3)18-19-39(53)55/h13-15,17-18,27-28,33,35-36,38-39,42-43,49,73H,3,11-12,16,19-26,29-31,57H2,1-2,4-10H3,(H,58,65)(H,59,70)(H,60,69)(H,61,72);13-15,17-18,23-24,30,32-33,35,37,40-41,45,66H,3,11-12,16,19-22,25-28,53H2,1-2,4-10H3,(H,54,62)(H,55,65);14-16,18-19,24-25,29,31-32,34,37-38,43,61H,3,11-13,17,20-23,26-27H2,1-2,4-10H3,(H,50,55)(H,51,60);14-16,18-19,22-23,28,30-31,33,36-37,42,60H,3,11-13,17,20-21,24-26H2,1-2,4-10H3,(H,49,54)(H,50,59)/b15-13+,32-14+;15-13+,29-14+;16-14+,28-15+;16-14+,27-15+/t33?,35?,36-,38?,39?,42?,43?,49?,54?,55?;30?,32?,33-,35-,37?,40?,41?,45?,50?,51?;29?,31?,32-,34?,37?,38?,43?,47?,48?;28?,30?,31-,33?,36?,37?,42?,46?,47?/m0000/s1
• InChIKey: AEMBRCLPNQHAMS-YMDCIYILSA-N
• XLogP: 20.34
• TPSA: 913.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 53
• Rotatable Bonds: 69
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4054.65
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate?

The IUPAC name of [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate (CID 157089344) is [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate?

The canonical SMILES for [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate is C=C1C=CC(=O)N1CCC(=O)C[C@H](CCCCN)C(=O)NC(CSC)C(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.C=C1C=CC(=O)N1CCC(=O)NCCNC(=O)C(CCCCN)NC(=O)C(CCSC)CC(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.C=C1C=CC(=O)N1CCCCCC(=O)NC(CCSC)C(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.C=C1C=CC(=O)N1CCCCCC(=O)NC(CSC)C(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(C)C2(O)CC(OC(=O)N2)C(C)C2OC12C.

What is the InChIKey of [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate?

The InChIKey is AEMBRCLPNQHAMS-YMDCIYILSA-N. The full InChI is InChI=1S/C55H79ClN8O13S.C51H71ClN6O12S.C48H66ClN5O11S.C47H64ClN5O11S/c1-32-14-13-15-33(2)55(73)31-42(75-53(72)61-55)35(4)49-54(6,77-49)43(30-47(68)63(8)40-27-37(26-32)28-41(74-9)48(40)56)76-52(71)36(5)62(7)46(67)29-38(20-25-78-10)50(69)60-39(16-11-12-21-57)51(70)59-23-22-58-44(65)19-24-64-34(3)17-18-45(64)66;1-29-14-13-15-30(2)51(66)27-40(68-49(65)55-51)32(4)45-50(6,70-45)41(26-43(61)57(8)38-23-34(22-29)24-39(67-9)44(38)52)69-48(64)33(5)56(7)47(63)37(28-71-10)54-46(62)35(16-11-12-20-53)25-36(59)19-21-58-31(3)17-18-42(58)60;1-28-15-14-16-29(2)48(61)27-37(63-46(60)51-48)31(4)43-47(6,65-43)38(26-41(57)53(8)35-24-33(23-28)25-36(62-9)42(35)49)64-45(59)32(5)52(7)44(58)34(20-22-66-10)50-39(55)17-12-11-13-21-54-30(3)18-19-40(54)56;1-27-15-14-16-28(2)47(60)25-36(62-45(59)50-47)30(4)42-46(6,64-42)37(24-40(56)52(8)34-22-32(21-27)23-35(61-9)41(34)48)63-44(58)31(5)51(7)43(57)33(26-65-10)49-38(54)17-12-11-13-20-53-29(3)18-19-39(53)55/h13-15,17-18,27-28,33,35-36,38-39,42-43,49,73H,3,11-12,16,19-26,29-31,57H2,1-2,4-10H3,(H,58,65)(H,59,70)(H,60,69)(H,61,72);13-15,17-18,23-24,30,32-33,35,37,40-41,45,66H,3,11-12,16,19-22,25-28,53H2,1-2,4-10H3,(H,54,62)(H,55,65);14-16,18-19,24-25,29,31-32,34,37-38,43,61H,3,11-13,17,20-23,26-27H2,1-2,4-10H3,(H,50,55)(H,51,60);14-16,18-19,22-23,28,30-31,33,36-37,42,60H,3,11-13,17,20-21,24-26H2,1-2,4-10H3,(H,49,54)(H,50,59)/b15-13+,32-14+;15-13+,29-14+;16-14+,28-15+;16-14+,27-15+/t33?,35?,36-,38?,39?,42?,43?,49?,54?,55?;30?,32?,33-,35-,37?,40?,41?,45?,50?,51?;29?,31?,32-,34?,37?,38?,43?,47?,48?;28?,30?,31-,33?,36?,37?,42?,46?,47?/m0000/s1.

What are the key properties of [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate?

[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate has a molecular weight of 4054.65 g/mol, XLogP of 20.34, 69 rotatable bonds, 16 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[2-[[(2S)-2-(4-aminobutyl)-6-(2-methylidene-5-oxopyrrol-1-yl)-4-oxohexanoyl]amino]-3-methylsulfanylpropanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[[3-[[6-amino-1-[2-[3-(2-methylidene-5-oxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamoyl]-5-methylsulfanylpentanoyl]-methylamino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-4-methylsulfanylbutanoyl]amino]propanoate;[(16E,18E)-11-chloro-21-hydroxy-12-methoxy-2,5,9,16,20-pentamethyl-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] (2S)-2-[methyl-[2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]-3-methylsulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 157089344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).