(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

C169H186Cl4N16O46 — CID 158928097

IUPAC(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
SMILESCC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCNC)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCNC)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C85H94Cl2N8O23.C84H92Cl2N8O23/c1-5-40(19-37(2)3)79(107)94-71-59(99)28-47(31-67(102)91-84(111)90-48-10-12-50(13-11-48)113-18-6-17-88-4)80(108)92-69-46-29-64(114-62-15-8-42(73(71)103)26-55(62)86)77(117-83-76(106)75(105)78-66(116-83)36-89-85(112)118-78)65(30-46)115-63-16-9-43(27-56(63)87)74(104)72-82(110)93-70(61(101)34-51-44-21-38-20-39(23-44)24-45(51)22-38)54-32-49(96)33-58(98)68(54)53-25-41(7-14-57(53)97)52(35-60(69)100)81(109)95-72;1-5-39(18-36(2)3)78(106)93-70-58(98)27-46(30-66(101)90-83(110)89-47-9-11-49(12-10-47)112-17-16-87-4)79(107)91-68-45-28-63(113-61-14-7-41(72(70)102)25-54(61)85)76(116-82-75(105)74(104)77-65(115-82)35-88-84(111)117-77)64(29-45)114-62-15-8-42(26-55(62)86)73(103)71-81(109)92-69(60(100)33-50-43-20-37-19-38(22-43)23-44(50)21-37)53-31-48(95)32-57(97)67(53)52-24-40(6-13-56(52)96)51(34-59(68)99)80(108)94-71/h7-16,25-27,29-30,32-33,37-40,44-45,47,51-52,66,69-76,78,83,88,96-98,103-106H,5-6,17-24,28,31,34-36H2,1-4H3,(H,89,112)(H,92,108)(H,93,110)(H,94,107)(H,95,109)(H2,90,91,102,111);6-15,24-26,28-29,31-32,36-39,43-44,46,50-51,65,68-75,77,82,87,95-97,102-105H,5,16-23,27,30,33-35H2,1-4H3,(H,88,111)(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H2,89,90,101,110)/t38?,39?,40-,44?,45?,47+,51?,52-,66-,69-,70+,71+,72+,73-,74-,75-,76-,78-,83+;37?,38?,39-,43?,44?,46+,50?,51-,65-,68-,69+,70+,71+,72-,73-,74-,75-,77-,82+/m11/s1
InChIKeyJIRRRSCIOZQMRD-RCKQZCJASA-N
MW3319.22 g/mol
LogP17.28
Rot. Bonds35

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (PubChem CID 158928097) has the molecular formula C169H186Cl4N16O46 and a molecular weight of 3319.22 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
PubChem CID158928097
Molecular FormulaC169H186Cl4N16O46
Molecular Weight3319.22 g/mol
Exact Mass3315.15
IUPAC Name(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide
SMILESCC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCNC)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCNC)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C85H94Cl2N8O23.C84H92Cl2N8O23/c1-5-40(19-37(2)3)79(107)94-71-59(99)28-47(31-67(102)91-84(111)90-48-10-12-50(13-11-48)113-18-6-17-88-4)80(108)92-69-46-29-64(114-62-15-8-42(73(71)103)26-55(62)86)77(117-83-76(106)75(105)78-66(116-83)36-89-85(112)118-78)65(30-46)115-63-16-9-43(27-56(63)87)74(104)72-82(110)93-70(61(101)34-51-44-21-38-20-39(23-44)24-45(51)22-38)54-32-49(96)33-58(98)68(54)53-25-41(7-14-57(53)97)52(35-60(69)100)81(109)95-72;1-5-39(18-36(2)3)78(106)93-70-58(98)27-46(30-66(101)90-83(110)89-47-9-11-49(12-10-47)112-17-16-87-4)79(107)91-68-45-28-63(113-61-14-7-41(72(70)102)25-54(61)85)76(116-82-75(105)74(104)77-65(115-82)35-88-84(111)117-77)64(29-45)114-62-15-8-42(26-55(62)86)73(103)71-81(109)92-69(60(100)33-50-43-20-37-19-38(22-43)23-44(50)21-37)53-31-48(95)32-57(97)67(53)52-24-40(6-13-56(52)96)51(34-59(68)99)80(108)94-71/h7-16,25-27,29-30,32-33,37-40,44-45,47,51-52,66,69-76,78,83,88,96-98,103-106H,5-6,17-24,28,31,34-36H2,1-4H3,(H,89,112)(H,92,108)(H,93,110)(H,94,107)(H,95,109)(H2,90,91,102,111);6-15,24-26,28-29,31-32,36-39,43-44,46,50-51,65,68-75,77,82,87,95-97,102-105H,5,16-23,27,30,33-35H2,1-4H3,(H,88,111)(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H2,89,90,101,110)/t38?,39?,40-,44?,45?,47+,51?,52-,66-,69-,70+,71+,72+,73-,74-,75-,76-,78-,83+;37?,38?,39-,43?,44?,46+,50?,51-,65-,68-,69+,70+,71+,72-,73-,74-,75-,77-,82+/m11/s1
InChIKeyJIRRRSCIOZQMRD-RCKQZCJASA-N
XLogP17.28
TPSA927.86 Ų
H-Bond Donors30
H-Bond Acceptors48
Rotatable Bonds35
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003319.22
LogP ≤ 517.28
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1048

Analyze (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide with MolForge

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What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?
The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide (CID 158928097) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCCNC)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(=O)NC(=O)Nc2ccc(OCCNC)cc2)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)CC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.
What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?
The InChIKey is JIRRRSCIOZQMRD-RCKQZCJASA-N. The full InChI is InChI=1S/C85H94Cl2N8O23.C84H92Cl2N8O23/c1-5-40(19-37(2)3)79(107)94-71-59(99)28-47(31-67(102)91-84(111)90-48-10-12-50(13-11-48)113-18-6-17-88-4)80(108)92-69-46-29-64(114-62-15-8-42(73(71)103)26-55(62)86)77(117-83-76(106)75(105)78-66(116-83)36-89-85(112)118-78)65(30-46)115-63-16-9-43(27-56(63)87)74(104)72-82(110)93-70(61(101)34-51-44-21-38-20-39(23-44)24-45(51)22-38)54-32-49(96)33-58(98)68(54)53-25-41(7-14-57(53)97)52(35-60(69)100)81(109)95-72;1-5-39(18-36(2)3)78(106)93-70-58(98)27-46(30-66(101)90-83(110)89-47-9-11-49(12-10-47)112-17-16-87-4)79(107)91-68-45-28-63(113-61-14-7-41(72(70)102)25-54(61)85)76(116-82-75(105)74(104)77-65(115-82)35-88-84(111)117-77)64(29-45)114-62-15-8-42(26-55(62)86)73(103)71-81(109)92-69(60(100)33-50-43-20-37-19-38(22-43)23-44(50)21-37)53-31-48(95)32-57(97)67(53)52-24-40(6-13-56(52)96)51(34-59(68)99)80(108)94-71/h7-16,25-27,29-30,32-33,37-40,44-45,47,51-52,66,69-76,78,83,88,96-98,103-106H,5-6,17-24,28,31,34-36H2,1-4H3,(H,89,112)(H,92,108)(H,93,110)(H,94,107)(H,95,109)(H2,90,91,102,111);6-15,24-26,28-29,31-32,36-39,43-44,46,50-51,65,68-75,77,82,87,95-97,102-105H,5,16-23,27,30,33-35H2,1-4H3,(H,88,111)(H,91,107)(H,92,109)(H,93,106)(H,94,108)(H2,89,90,101,110)/t38?,39?,40-,44?,45?,47+,51?,52-,66-,69-,70+,71+,72+,73-,74-,75-,76-,78-,83+;37?,38?,39-,43?,44?,46+,50?,51-,65-,68-,69+,70+,71+,72-,73-,74-,75-,77-,82+/m11/s1.
What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide?
(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide has a molecular weight of 3319.22 g/mol, XLogP of 17.28, 35 rotatable bonds, 30 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[2-(methylamino)ethoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide;(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[2,3-e][1,3]oxazin-6-yl]oxy]-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[[4-[3-(methylamino)propoxy]phenyl]carbamoylamino]-2-oxoethyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-ethyl-4-methylpentanamide is sourced from PubChem (CID 158928097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).