About [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate
[(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate (PubChem CID 158995977) has the molecular formula C238H315Br6Cl4F3N20O56
and a molecular weight of 5030.45 g/mol. Its IUPAC name is [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate.
Frequently Asked Questions
What is the IUPAC name of [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate?
The IUPAC name of [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate (CID 158995977) is [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate.
What is the SMILES notation for [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate?
The canonical SMILES for [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate is 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(Br)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)c(C(F)(F)F)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)cc1Br)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)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate?
The InChIKey is JQSZUNYUEMFZGX-QYISKZRDSA-N. The full InChI is InChI=1S/C60H78BrClF3N5O14.C60H81BrClN5O14.2C59H78Br2ClN5O14/c1-33(2)41(28-40(71)16-11-10-12-22-81-55(76)36(5)32-61)54(75)68-44(17-14-21-67-56(66)77)46(72)27-38-19-20-43(42(25-38)60(63,64)65)69-57(78)83-49-29-50(73)70(8)45-26-39(24-35(4)52(45)62)23-34(3)15-13-18-48(80-9)59(79)30-47(82-51(74)31-59)37(6)53-58(49,7)84-53;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;1-33(2)42(28-41(68)16-11-10-12-22-78-55(73)36(5)32-60)54(72)66-44(17-14-21-64-56(63)74)46(69)26-39-19-20-40(27-43(39)61)65-57(75)80-49-29-50(70)67(8)45-25-38(24-35(4)52(45)62)23-34(3)15-13-18-48(77-9)59(76)30-47(79-51(71)31-59)37(6)53-58(49,7)81-53;1-33(2)41(28-40(68)16-11-10-12-22-78-55(73)36(5)32-60)54(72)65-44(17-14-21-64-56(63)74)46(69)27-38-19-20-43(42(61)25-38)66-57(75)80-49-29-50(70)67(8)45-26-39(24-35(4)52(45)62)23-34(3)15-13-18-48(77-9)59(76)30-47(79-51(71)31-59)37(6)53-58(49,7)81-53/h13,15,18-20,24-26,33,37,41,44,47-49,53,79H,5,10-12,14,16-17,21-23,27-32H2,1-4,6-9H3,(H,68,75)(H,69,78)(H3,66,67,77);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);13,15,18-20,24-25,27,33,37,42,44,47-49,53,76H,5,10-12,14,16-17,21-23,26,28-32H2,1-4,6-9H3,(H,65,75)(H,66,72)(H3,63,64,74);13,15,18-20,24-26,33,37,41,44,47-49,53,76H,5,10-12,14,16-17,21-23,27-32H2,1-4,6-9H3,(H,65,72)(H,66,75)(H3,63,64,74)/b18-13+,34-15+;19-14+,35-16+;2*18-13+,34-15+/t37-,41+,44+,47+,48-,49+,53+,58+,59-;39-,44+,45+,48+,49-,50+,54+,59+,60-;37-,42+,44+,47+,48-,49+,53+,58+,59-;37-,41+,44+,47+,48-,49+,53+,58+,59-/m1111/s1.
What are the key properties of [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate?
[(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 5030.45 g/mol, XLogP of 35.87, 92 rotatable bonds, 20 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-[[(3S)-1-[2-bromo-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]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate;[(8S)-8-[[(3S)-1-[3-bromo-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]-6-(carbamoylamino)-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]-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-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 158995977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).