Question 1

What is the IUPAC name of [(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

Accepted Answer

The IUPAC name of [(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate (CID 162091924) is [(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate.

Question 2

What is the SMILES notation for [(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

Accepted Answer

The canonical SMILES for [(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OC(C)CCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(F)c(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)cc1F)C(C)C.C=C(CBr)C(=O)OC(C)CCCCC(=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(F)c1)C(C)C.C=C(CBr)C(=O)OC(C)CCCCC(=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(OC)c1)C(C)C.C=C(CBr)C(=O)OC(C)CCCCC(=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)cc1OC)C(C)C.

Question 3

What is the InChIKey of [(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

Accepted Answer

The InChIKey is ZDSQOHHIUZXJMD-YRBUQMEGSA-N. The full InChI is InChI=1S/2C61H83BrClN5O15.C60H79BrClF2N5O14.C60H80BrClFN5O14/c1-34(2)44(29-43(69)18-13-12-17-38(6)80-57(74)37(5)33-62)56(73)67-45(19-15-23-65-58(64)75)47(70)27-41-21-22-42(28-48(41)78-10)66-59(76)82-51-30-52(71)68(9)46-26-40(25-36(4)54(46)63)24-35(3)16-14-20-50(79-11)61(77)31-49(81-53(72)32-61)39(7)55-60(51,8)83-55;1-34(2)43(29-42(69)18-13-12-17-38(6)80-57(74)37(5)33-62)56(73)66-44(19-15-23-65-58(64)75)47(70)27-40-21-22-45(48(28-40)78-10)67-59(76)82-51-30-52(71)68(9)46-26-41(25-36(4)54(46)63)24-35(3)16-14-20-50(79-11)61(77)31-49(81-53(72)32-61)39(7)55-60(51,8)83-55;1-32(2)41(26-40(70)17-12-11-16-36(6)80-56(75)35(5)31-61)55(74)67-44(18-14-20-66-57(65)76)47(71)25-39-24-43(64)45(27-42(39)63)68-58(77)82-50-28-51(72)69(9)46-23-38(22-34(4)53(46)62)21-33(3)15-13-19-49(79-10)60(78)29-48(81-52(73)30-60)37(7)54-59(50,8)83-54;1-33(2)42(28-41(69)17-12-11-16-37(6)79-56(74)36(5)32-61)55(73)66-45(18-14-22-65-57(64)75)47(70)27-39-20-21-44(43(63)25-39)67-58(76)81-50-29-51(71)68(9)46-26-40(24-35(4)53(46)62)23-34(3)15-13-19-49(78-10)60(77)30-48(80-52(72)31-60)38(7)54-59(50,8)82-54/h14,16,20-22,25-26,28,34,38-39,44-45,49-51,55,77H,5,12-13,15,17-19,23-24,27,29-33H2,1-4,6-11H3,(H,66,76)(H,67,73)(H3,64,65,75);14,16,20-22,25-26,28,34,38-39,43-44,49-51,55,77H,5,12-13,15,17-19,23-24,27,29-33H2,1-4,6-11H3,(H,66,73)(H,67,76)(H3,64,65,75);13,15,19,22-24,27,32,36-37,41,44,48-50,54,78H,5,11-12,14,16-18,20-21,25-26,28-31H2,1-4,6-10H3,(H,67,74)(H,68,77)(H3,65,66,76);13,15,19-21,24-26,33,37-38,42,45,48-50,54,77H,5,11-12,14,16-18,22-23,27-32H2,1-4,6-10H3,(H,66,73)(H,67,76)(H3,64,65,75)/b2*20-14+,35-16+;19-13+,33-15+;19-13+,34-15+/t38?,39-,44+,45+,49+,50-,51+,55+,60+,61-;38?,39-,43+,44+,49+,50-,51+,55+,60+,61-;36?,37-,41+,44+,48+,49-,50+,54+,59+,60-;37?,38-,42+,45+,48+,49-,50+,54+,59+,60-/m1111/s1.

Question 4

What are the key properties of [(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate?

Accepted Answer

[(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 4960.77 g/mol, XLogP of 35.00, 94 rotatable bonds, 20 hydrogen bond donors, and 58 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 162091924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate
PubChem CID	162091924
Molecular Formula	C242H325Br4Cl4F3N20O58
Molecular Weight	4960.77 g/mol
Exact Mass	4951.85
IUPAC Name	[(9S)-9-[[(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]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(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-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate
SMILES	C=C(CBr)C(=O)OC(C)CCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(F)c(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)cc1F)C(C)C.C=C(CBr)C(=O)OC(C)CCCCC(=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(F)c1)C(C)C.C=C(CBr)C(=O)OC(C)CCCCC(=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(OC)c1)C(C)C.C=C(CBr)C(=O)OC(C)CCCCC(=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)cc1OC)C(C)C
InChI	InChI=1S/2C61H83BrClN5O15.C60H79BrClF2N5O14.C60H80BrClFN5O14/c1-34(2)44(29-43(69)18-13-12-17-38(6)80-57(74)37(5)33-62)56(73)67-45(19-15-23-65-58(64)75)47(70)27-41-21-22-42(28-48(41)78-10)66-59(76)82-51-30-52(71)68(9)46-26-40(25-36(4)54(46)63)24-35(3)16-14-20-50(79-11)61(77)31-49(81-53(72)32-61)39(7)55-60(51,8)83-55;1-34(2)43(29-42(69)18-13-12-17-38(6)80-57(74)37(5)33-62)56(73)66-44(19-15-23-65-58(64)75)47(70)27-40-21-22-45(48(28-40)78-10)67-59(76)82-51-30-52(71)68(9)46-26-41(25-36(4)54(46)63)24-35(3)16-14-20-50(79-11)61(77)31-49(81-53(72)32-61)39(7)55-60(51,8)83-55;1-32(2)41(26-40(70)17-12-11-16-36(6)80-56(75)35(5)31-61)55(74)67-44(18-14-20-66-57(65)76)47(71)25-39-24-43(64)45(27-42(39)63)68-58(77)82-50-28-51(72)69(9)46-23-38(22-34(4)53(46)62)21-33(3)15-13-19-49(79-10)60(78)29-48(81-52(73)30-60)37(7)54-59(50,8)83-54;1-33(2)42(28-41(69)17-12-11-16-37(6)79-56(74)36(5)32-61)55(73)66-45(18-14-22-65-57(64)75)47(70)27-39-20-21-44(43(63)25-39)67-58(76)81-50-29-51(71)68(9)46-26-40(24-35(4)53(46)62)23-34(3)15-13-19-49(78-10)60(77)30-48(80-52(72)31-60)38(7)54-59(50,8)82-54/h14,16,20-22,25-26,28,34,38-39,44-45,49-51,55,77H,5,12-13,15,17-19,23-24,27,29-33H2,1-4,6-11H3,(H,66,76)(H,67,73)(H3,64,65,75);14,16,20-22,25-26,28,34,38-39,43-44,49-51,55,77H,5,12-13,15,17-19,23-24,27,29-33H2,1-4,6-11H3,(H,66,73)(H,67,76)(H3,64,65,75);13,15,19,22-24,27,32,36-37,41,44,48-50,54,78H,5,11-12,14,16-18,20-21,25-26,28-31H2,1-4,6-10H3,(H,67,74)(H,68,77)(H3,65,66,76);13,15,19-21,24-26,33,37-38,42,45,48-50,54,77H,5,11-12,14,16-18,22-23,27-32H2,1-4,6-10H3,(H,66,73)(H,67,76)(H3,64,65,75)/b2*20-14+,35-16+;19-13+,33-15+;19-13+,34-15+/t38?,39-,44+,45+,49+,50-,51+,55+,60+,61-;38?,39-,43+,44+,49+,50-,51+,55+,60+,61-;36?,37-,41+,44+,48+,49-,50+,54+,59+,60-;37?,38-,42+,45+,48+,49-,50+,54+,59+,60-/m1111/s1
InChIKey	ZDSQOHHIUZXJMD-YRBUQMEGSA-N
XLogP	35.00
TPSA	1104.82 Å²
H-Bond Donors	20
H-Bond Acceptors	58
Rotatable Bonds	94
Heavy Atoms	331
Complexity	—

Rule	Value
MW ≤ 500	4960.77
LogP ≤ 5	35.00
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	58

Molecular Properties

Lipinski Rule of Five

Related Compounds

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