(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide

C171H198Cl4N20O48 — CID 159677996

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide
SMILESCCOc1ccc(C(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1.CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OC)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C86H100Cl2N10O24.C85H98Cl2N10O24/c1-7-117-48-13-8-39(9-14-48)78(109)92-62(103)32-54-80(111)94-67-45-27-59(119-57-16-11-41(25-51(57)87)71(104)69(84(115)91-54)97-79(110)53(90-6)18-35(2)3)75(121-61-29-46(34-99)73(106)74(107)76(61)122-63-33-86(5,89)77(108)36(4)118-63)60(28-45)120-58-17-12-42(26-52(58)88)72(105)70-85(116)96-68(83(114)93-65-43-20-37-19-38(22-43)23-44(65)21-37)50-30-47(100)31-56(102)64(50)49-24-40(10-15-55(49)101)66(81(112)98-70)95-82(67)113;1-34(2)17-52(89-5)78(109)96-68-70(103)40-10-15-56(50(86)24-40)118-58-26-44-27-59(74(58)120-60-28-45(33-98)72(105)73(106)75(60)121-62-32-85(4,88)76(107)35(3)117-62)119-57-16-11-41(25-51(57)87)71(104)69-84(115)95-67(82(113)92-64-42-19-36-18-37(21-42)22-43(64)20-36)49-29-46(99)30-55(101)63(49)48-23-39(9-14-54(48)100)65(80(111)97-69)94-81(112)66(44)93-79(110)53(90-83(68)114)31-61(102)91-77(108)38-7-12-47(116-6)13-8-38/h8-17,24-28,30-31,35-38,43-44,46,53-54,61,63,65-74,76-77,90,99-102,104-108H,7,18-23,29,32-34,89H2,1-6H3,(H,91,115)(H,93,114)(H,94,111)(H,95,113)(H,96,116)(H,97,110)(H,98,112)(H,92,103,109);7-16,23-27,29-30,34-37,42-43,45,52-53,60,62,64-73,75-76,89,98-101,103-107H,17-22,28,31-33,88H2,1-6H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H,91,102,108)/t36-,37?,38?,43?,44?,46+,53+,54-,61+,63-,65?,66+,67+,68-,69+,70-,71+,72+,73+,74-,76-,77+,86-;35-,36?,37?,42?,43?,45+,52+,53-,60+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75-,76+,85-/m00/s1
InChIKeyMUVVGVQDIJDVIJ-JBSWWTOTSA-N
MW3443.37 g/mol
LogP8.60
Rot. Bonds33

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide (PubChem CID 159677996) has the molecular formula C171H198Cl4N20O48 and a molecular weight of 3443.37 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide
PubChem CID159677996
Molecular FormulaC171H198Cl4N20O48
Molecular Weight3443.37 g/mol
Exact Mass3439.24
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide
SMILESCCOc1ccc(C(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1.CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OC)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C86H100Cl2N10O24.C85H98Cl2N10O24/c1-7-117-48-13-8-39(9-14-48)78(109)92-62(103)32-54-80(111)94-67-45-27-59(119-57-16-11-41(25-51(57)87)71(104)69(84(115)91-54)97-79(110)53(90-6)18-35(2)3)75(121-61-29-46(34-99)73(106)74(107)76(61)122-63-33-86(5,89)77(108)36(4)118-63)60(28-45)120-58-17-12-42(26-52(58)88)72(105)70-85(116)96-68(83(114)93-65-43-20-37-19-38(22-43)23-44(65)21-37)50-30-47(100)31-56(102)64(50)49-24-40(10-15-55(49)101)66(81(112)98-70)95-82(67)113;1-34(2)17-52(89-5)78(109)96-68-70(103)40-10-15-56(50(86)24-40)118-58-26-44-27-59(74(58)120-60-28-45(33-98)72(105)73(106)75(60)121-62-32-85(4,88)76(107)35(3)117-62)119-57-16-11-41(25-51(57)87)71(104)69-84(115)95-67(82(113)92-64-42-19-36-18-37(21-42)22-43(64)20-36)49-29-46(99)30-55(101)63(49)48-23-39(9-14-54(48)100)65(80(111)97-69)94-81(112)66(44)93-79(110)53(90-83(68)114)31-61(102)91-77(108)38-7-12-47(116-6)13-8-38/h8-17,24-28,30-31,35-38,43-44,46,53-54,61,63,65-74,76-77,90,99-102,104-108H,7,18-23,29,32-34,89H2,1-6H3,(H,91,115)(H,93,114)(H,94,111)(H,95,113)(H,96,116)(H,97,110)(H,98,112)(H,92,103,109);7-16,23-27,29-30,34-37,42-43,45,52-53,60,62,64-73,75-76,89,98-101,103-107H,17-22,28,31-33,88H2,1-6H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H,91,102,108)/t36-,37?,38?,43?,44?,46+,53+,54-,61+,63-,65?,66+,67+,68-,69+,70-,71+,72+,73+,74-,76-,77+,86-;35-,36?,37?,42?,43?,45+,52+,53-,60+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75-,76+,85-/m00/s1
InChIKeyMUVVGVQDIJDVIJ-JBSWWTOTSA-N
XLogP8.60
TPSA1050.74 Ų
H-Bond Donors38
H-Bond Acceptors52
Rotatable Bonds33
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003443.37
LogP ≤ 58.60
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1052

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide with MolForge

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What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide (CID 159677996) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide is CCOc1ccc(C(=O)NC(=O)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2C4CC5CC(C4)CC2C5)NC3=O)cc1.CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)c2ccc(OC)cc2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide?
The InChIKey is MUVVGVQDIJDVIJ-JBSWWTOTSA-N. The full InChI is InChI=1S/C86H100Cl2N10O24.C85H98Cl2N10O24/c1-7-117-48-13-8-39(9-14-48)78(109)92-62(103)32-54-80(111)94-67-45-27-59(119-57-16-11-41(25-51(57)87)71(104)69(84(115)91-54)97-79(110)53(90-6)18-35(2)3)75(121-61-29-46(34-99)73(106)74(107)76(61)122-63-33-86(5,89)77(108)36(4)118-63)60(28-45)120-58-17-12-42(26-52(58)88)72(105)70-85(116)96-68(83(114)93-65-43-20-37-19-38(22-43)23-44(65)21-37)50-30-47(100)31-56(102)64(50)49-24-40(10-15-55(49)101)66(81(112)98-70)95-82(67)113;1-34(2)17-52(89-5)78(109)96-68-70(103)40-10-15-56(50(86)24-40)118-58-26-44-27-59(74(58)120-60-28-45(33-98)72(105)73(106)75(60)121-62-32-85(4,88)76(107)35(3)117-62)119-57-16-11-41(25-51(57)87)71(104)69-84(115)95-67(82(113)92-64-42-19-36-18-37(21-42)22-43(64)20-36)49-29-46(99)30-55(101)63(49)48-23-39(9-14-54(48)100)65(80(111)97-69)94-81(112)66(44)93-79(110)53(90-83(68)114)31-61(102)91-77(108)38-7-12-47(116-6)13-8-38/h8-17,24-28,30-31,35-38,43-44,46,53-54,61,63,65-74,76-77,90,99-102,104-108H,7,18-23,29,32-34,89H2,1-6H3,(H,91,115)(H,93,114)(H,94,111)(H,95,113)(H,96,116)(H,97,110)(H,98,112)(H,92,103,109);7-16,23-27,29-30,34-37,42-43,45,52-53,60,62,64-73,75-76,89,98-101,103-107H,17-22,28,31-33,88H2,1-6H3,(H,90,114)(H,92,113)(H,93,110)(H,94,112)(H,95,115)(H,96,109)(H,97,111)(H,91,102,108)/t36-,37?,38?,43?,44?,46+,53+,54-,61+,63-,65?,66+,67+,68-,69+,70-,71+,72+,73+,74-,76-,77+,86-;35-,36?,37?,42?,43?,45+,52+,53-,60+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75-,76+,85-/m00/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide?
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide has a molecular weight of 3443.37 g/mol, XLogP of 8.60, 33 rotatable bonds, 38 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-22-[2-[(4-ethoxybenzoyl)amino]-2-oxoethyl]-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide;(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(1R,2R,3S,4R,5R)-2-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-[(4-methoxybenzoyl)amino]-2-oxoethyl]-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxamide is sourced from PubChem (CID 159677996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).