[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate

C241H322Br4Cl4N22O55 — CID 162136780

About [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate

[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate (PubChem CID 162136780) has the molecular formula C241H322Br4Cl4N22O55 and a molecular weight of 4868.75 g/mol. Its IUPAC name is [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate
• PubChem CID: 162136780
• Molecular Formula: C241H322Br4Cl4N22O55
• Molecular Weight: 4868.75 g/mol
• Exact Mass: 4859.86
• IUPAC Name: [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate
• SMILES: C=C(CBr)C(=O)NCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c2cccnc12)C(C)C.C=C(CBr)C(=O)OCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(C)c1)C(C)C.C=C(CBr)C(=O)OCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1)C(C)C.C=C(CBr)C(=O)OCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1C)C(C)C
• InChI: InChI=1S/C62H81BrClN7O13.2C60H81BrClN5O14.C59H79BrClN5O14/c1-35(2)44(30-42(72)17-11-10-12-23-67-57(76)38(5)34-63)58(77)69-46(19-15-25-68-59(65)78)48(73)29-41-21-22-45(43-18-14-24-66-55(41)43)70-60(79)83-51-31-52(74)71(8)47-28-40(27-37(4)54(47)64)26-36(3)16-13-20-50(81-9)62(80)32-49(82-53(75)33-62)39(6)56-61(51,7)84-56;1-34(2)44(29-43(68)17-12-11-13-23-78-56(73)38(6)33-61)55(72)66-45(18-15-22-64-57(63)74)47(69)28-41-20-21-42(26-36(41)4)65-58(75)80-50-30-51(70)67(9)46-27-40(25-37(5)53(46)62)24-35(3)16-14-19-49(77-10)60(76)31-48(79-52(71)32-60)39(7)54-59(50,8)81-54;1-34(2)43(29-42(68)17-12-11-13-23-78-56(73)38(6)33-61)55(72)65-45(18-15-22-64-57(63)74)47(69)28-40-20-21-44(36(4)25-40)66-58(75)80-50-30-51(70)67(9)46-27-41(26-37(5)53(46)62)24-35(3)16-14-19-49(77-10)60(76)31-48(79-52(71)32-60)39(7)54-59(50,8)81-54;1-34(2)43(29-42(67)16-11-10-12-24-77-55(72)37(5)33-60)54(71)65-44(17-14-23-63-56(62)73)46(68)28-39-19-21-41(22-20-39)64-57(74)79-49-30-50(69)66(8)45-27-40(26-36(4)52(45)61)25-35(3)15-13-18-48(76-9)59(75)31-47(78-51(70)32-59)38(6)53-58(49,7)80-53/h13-14,16,18,20-22,24,27-28,35,39,44,46,49-51,56,80H,5,10-12,15,17,19,23,25-26,29-34H2,1-4,6-9H3,(H,67,76)(H,69,77)(H,70,79)(H3,65,68,78);14,16,19-21,25-27,34,39,44-45,48-50,54,76H,6,11-13,15,17-18,22-24,28-33H2,1-5,7-10H3,(H,65,75)(H,66,72)(H3,63,64,74);14,16,19-21,25-27,34,39,43,45,48-50,54,76H,6,11-13,15,17-18,22-24,28-33H2,1-5,7-10H3,(H,65,72)(H,66,75)(H3,63,64,74);13,15,18-22,26-27,34,38,43-44,47-49,53,75H,5,10-12,14,16-17,23-25,28-33H2,1-4,6-9H3,(H,64,74)(H,65,71)(H3,62,63,73)/b20-13+,36-16+;2*19-14+,35-16+;18-13+,35-15+/t39-,44+,46+,49+,50-,51+,56+,61+,62-;39-,44+,45+,48+,49-,50+,54+,59+,60-;39-,43+,45+,48+,49-,50+,54+,59+,60-;38-,43+,44+,47+,48-,49+,53+,58+,59-/m1111/s1
• InChIKey: ZJJYNMRUVGTJAG-GUDPHMBSSA-N
• XLogP: 33.75
• TPSA: 1102.05 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 56
• Rotatable Bonds: 92
• Heavy Atoms: 326
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4868.75
LogP ≤ 5	33.75
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate?

The IUPAC name of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate (CID 162136780) is [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate.

What is the SMILES notation for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate?

The canonical SMILES for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate is C=C(CBr)C(=O)NCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c2cccnc12)C(C)C.C=C(CBr)C(=O)OCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(C)c1)C(C)C.C=C(CBr)C(=O)OCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1)C(C)C.C=C(CBr)C(=O)OCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1C)C(C)C.

What is the InChIKey of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate?

The InChIKey is ZJJYNMRUVGTJAG-GUDPHMBSSA-N. The full InChI is InChI=1S/C62H81BrClN7O13.2C60H81BrClN5O14.C59H79BrClN5O14/c1-35(2)44(30-42(72)17-11-10-12-23-67-57(76)38(5)34-63)58(77)69-46(19-15-25-68-59(65)78)48(73)29-41-21-22-45(43-18-14-24-66-55(41)43)70-60(79)83-51-31-52(74)71(8)47-28-40(27-37(4)54(47)64)26-36(3)16-13-20-50(81-9)62(80)32-49(82-53(75)33-62)39(6)56-61(51,7)84-56;1-34(2)44(29-43(68)17-12-11-13-23-78-56(73)38(6)33-61)55(72)66-45(18-15-22-64-57(63)74)47(69)28-41-20-21-42(26-36(41)4)65-58(75)80-50-30-51(70)67(9)46-27-40(25-37(5)53(46)62)24-35(3)16-14-19-49(77-10)60(76)31-48(79-52(71)32-60)39(7)54-59(50,8)81-54;1-34(2)43(29-42(68)17-12-11-13-23-78-56(73)38(6)33-61)55(72)65-45(18-15-22-64-57(63)74)47(69)28-40-20-21-44(36(4)25-40)66-58(75)80-50-30-51(70)67(9)46-27-41(26-37(5)53(46)62)24-35(3)16-14-19-49(77-10)60(76)31-48(79-52(71)32-60)39(7)54-59(50,8)81-54;1-34(2)43(29-42(67)16-11-10-12-24-77-55(72)37(5)33-60)54(71)65-44(17-14-23-63-56(62)73)46(68)28-39-19-21-41(22-20-39)64-57(74)79-49-30-50(69)66(8)45-27-40(26-36(4)52(45)61)25-35(3)15-13-18-48(76-9)59(75)31-47(78-51(70)32-59)38(6)53-58(49,7)80-53/h13-14,16,18,20-22,24,27-28,35,39,44,46,49-51,56,80H,5,10-12,15,17,19,23,25-26,29-34H2,1-4,6-9H3,(H,67,76)(H,69,77)(H,70,79)(H3,65,68,78);14,16,19-21,25-27,34,39,44-45,48-50,54,76H,6,11-13,15,17-18,22-24,28-33H2,1-5,7-10H3,(H,65,75)(H,66,72)(H3,63,64,74);14,16,19-21,25-27,34,39,43,45,48-50,54,76H,6,11-13,15,17-18,22-24,28-33H2,1-5,7-10H3,(H,65,72)(H,66,75)(H3,63,64,74);13,15,18-22,26-27,34,38,43-44,47-49,53,75H,5,10-12,14,16-17,23-25,28-33H2,1-4,6-9H3,(H,64,74)(H,65,71)(H3,62,63,73)/b20-13+,36-16+;2*19-14+,35-16+;18-13+,35-15+/t39-,44+,46+,49+,50-,51+,56+,61+,62-;39-,44+,45+,48+,49-,50+,54+,59+,60-;39-,43+,45+,48+,49-,50+,54+,59+,60-;38-,43+,44+,47+,48-,49+,53+,58+,59-/m1111/s1.

What are the key properties of [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate?

[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate has a molecular weight of 4868.75 g/mol, XLogP of 33.75, 92 rotatable bonds, 21 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[8-[(3S)-3-[[(2S)-9-[2-(bromomethyl)prop-2-enoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]quinolin-5-yl]carbamate is sourced from PubChem (CID 162136780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).