[(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate

C176H240BrCl4N15O55S — CID 158487594

About [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate

[(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158487594) has the molecular formula C176H240BrCl4N15O55S and a molecular weight of 3699.69 g/mol. Its IUPAC name is [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 158487594
• Molecular Formula: C176H240BrCl4N15O55S
• Molecular Weight: 3699.69 g/mol
• Exact Mass: 3694.41
• IUPAC Name: [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)OCCOCCOCC(=O)ON2C(=O)CCC2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)OCCOCCOCCNC(=O)CBr)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)OCCOCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.[H]/N=C1\C=CC(=O)N1CCOCCOCCO[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
• InChI: InChI=1S/C55H76ClN5O19S.C41H55ClN4O11.C41H54ClN3O14.C39H55BrClN3O11/c1-33-9-8-10-35(3)55(71)32-40(77-53(70)58-55)36(4)50-54(6,79-50)42(31-46(65)59(7)39-29-38(27-33)28-34(2)49(39)56)78-52(69)37(5)76-24-23-75-25-26-81-41-30-47(66)60(51(41)68)16-13-43(62)57-15-18-73-20-22-74-21-19-72-17-14-48(67)80-61-44(63)11-12-45(61)64;1-24-9-8-10-26(3)41(51)23-31(55-39(50)44-41)27(4)37-40(6,57-37)32(22-35(48)45(7)30-21-29(19-24)20-25(2)36(30)42)56-38(49)28(5)54-18-17-53-16-15-52-14-13-46-33(43)11-12-34(46)47;1-23-9-8-10-25(3)41(52)21-30(56-39(51)43-41)26(4)37-40(6,58-37)31(20-34(48)44(7)29-19-28(17-23)18-24(2)36(29)42)57-38(50)27(5)55-16-15-53-13-14-54-22-35(49)59-45-32(46)11-12-33(45)47;1-23-9-8-10-25(3)39(49)21-30(53-37(48)43-39)26(4)35-38(6,55-35)31(20-33(46)44(7)29-19-28(17-23)18-24(2)34(29)41)54-36(47)27(5)52-16-15-51-14-13-50-12-11-42-32(45)22-40/h8-10,28-29,35-37,40-42,50,71H,11-27,30-32H2,1-7H3,(H,57,62)(H,58,70);8-12,20-21,26-28,31-32,37,43,51H,13-19,22-23H2,1-7H3,(H,44,50);8-10,18-19,25-27,30-31,37,52H,11-17,20-22H2,1-7H3,(H,43,51);8-10,18-19,25-27,30-31,35,49H,11-17,20-22H2,1-7H3,(H,42,45)(H,43,48)/b10-8+,33-9+;10-8+,24-9+,43-33+;2*10-8+,23-9+/t35-,36-,37+,40?,41?,42+,50+,54+,55+;26-,27-,28+,31?,32+,37+,40+,41+;25-,26-,27+,30?,31+,37+,40+,41+;25-,26-,27+,30?,31+,35+,38+,39+/m1111/s1
• InChIKey: HIHFRZVRIUAYCU-AHLOJFLPSA-N
• XLogP: 16.00
• TPSA: 867.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 57
• Rotatable Bonds: 63
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3699.69
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	57

Frequently Asked Questions

What is the IUPAC name of [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate (CID 158487594) is [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate is C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)OCCOCCOCC(=O)ON2C(=O)CCC2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)OCCOCCOCCNC(=O)CBr)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.C/C1=C\C=C\[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)OCCOCCSC2CC(=O)N(CCC(=O)NCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)C2=O)CC(=O)N(C)c2cc(cc(C)c2Cl)C1.[H]/N=C1\C=CC(=O)N1CCOCCOCCO[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]2(O)CC(OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.

What is the InChIKey of [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is HIHFRZVRIUAYCU-AHLOJFLPSA-N. The full InChI is InChI=1S/C55H76ClN5O19S.C41H55ClN4O11.C41H54ClN3O14.C39H55BrClN3O11/c1-33-9-8-10-35(3)55(71)32-40(77-53(70)58-55)36(4)50-54(6,79-50)42(31-46(65)59(7)39-29-38(27-33)28-34(2)49(39)56)78-52(69)37(5)76-24-23-75-25-26-81-41-30-47(66)60(51(41)68)16-13-43(62)57-15-18-73-20-22-74-21-19-72-17-14-48(67)80-61-44(63)11-12-45(61)64;1-24-9-8-10-26(3)41(51)23-31(55-39(50)44-41)27(4)37-40(6,57-37)32(22-35(48)45(7)30-21-29(19-24)20-25(2)36(30)42)56-38(49)28(5)54-18-17-53-16-15-52-14-13-46-33(43)11-12-34(46)47;1-23-9-8-10-25(3)41(52)21-30(56-39(51)43-41)26(4)37-40(6,58-37)31(20-34(48)44(7)29-19-28(17-23)18-24(2)36(29)42)57-38(50)27(5)55-16-15-53-13-14-54-22-35(49)59-45-32(46)11-12-33(45)47;1-23-9-8-10-25(3)39(49)21-30(53-37(48)43-39)26(4)35-38(6,55-35)31(20-33(46)44(7)29-19-28(17-23)18-24(2)34(29)41)54-36(47)27(5)52-16-15-51-14-13-50-12-11-42-32(45)22-40/h8-10,28-29,35-37,40-42,50,71H,11-27,30-32H2,1-7H3,(H,57,62)(H,58,70);8-12,20-21,26-28,31-32,37,43,51H,13-19,22-23H2,1-7H3,(H,44,50);8-10,18-19,25-27,30-31,37,52H,11-17,20-22H2,1-7H3,(H,43,51);8-10,18-19,25-27,30-31,35,49H,11-17,20-22H2,1-7H3,(H,42,45)(H,43,48)/b10-8+,33-9+;10-8+,24-9+,43-33+;2*10-8+,23-9+/t35-,36-,37+,40?,41?,42+,50+,54+,55+;26-,27-,28+,31?,32+,37+,40+,41+;25-,26-,27+,30?,31+,37+,40+,41+;25-,26-,27+,30?,31+,35+,38+,39+/m1111/s1.

What are the key properties of [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate?

[(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 3699.69 g/mol, XLogP of 16.00, 63 rotatable bonds, 11 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] (2S)-2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[1-[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy]ethoxy]propanoate;[(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] (2S)-2-[2-[2-[2-(2-imino-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158487594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).