1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide

C164H245IN4O47 — CID 157266429

IUPAC1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide
SMILESC.C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](O)[C@H](OC)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OC(=O)CCC(=O)O)[C@H](OC)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OC(=O)CCC(=O)ON2C(=O)CCC2=O)[C@H](OC)C1.I
InChIInChI=1S/C58H82N2O18.C54H79NO16.C50H75NO13.2CH4.HI/c1-32-14-11-10-12-15-33(2)44(72-7)30-39-19-17-37(6)58(71,77-39)55(68)56(69)59-25-13-16-40-41(28-38-18-20-43(46(29-38)73-8)75-49(64)23-24-50(65)78-60-47(62)21-22-48(60)63)45(76-57(70)51(40)59)31-42(61)34(3)27-36(5)53(67)54(74-9)52(66)35(4)26-32;1-30-14-11-10-12-15-31(2)42(66-7)28-37-19-17-35(6)54(65,71-37)51(62)52(63)55-23-13-16-38-39(26-36-18-20-41(44(27-36)67-8)69-46(59)22-21-45(57)58)43(70-53(64)47(38)55)29-40(56)32(3)25-34(5)49(61)50(68-9)48(60)33(4)24-30;1-28-14-11-10-12-15-29(2)40(60-7)26-35-19-17-33(6)50(59,64-35)47(56)48(57)51-21-13-16-36-37(24-34-18-20-38(52)42(25-34)61-8)41(63-49(58)43(36)51)27-39(53)30(3)23-32(5)45(55)46(62-9)44(54)31(4)22-28;;;/h10-12,14-15,27,32,34-35,37-41,43-46,51,53-54,67,71H,13,16-26,28-31H2,1-9H3;10-12,14-15,25,30,32-33,35-39,41-44,47,49-50,61,65H,13,16-24,26-29H2,1-9H3,(H,57,58);10-12,14-15,23,28,30-31,33-38,40-43,45-46,52,55,59H,13,16-22,24-27H2,1-9H3;2*1H4;1H/b12-10-,14-11-,33-15?,36-27-;12-10-,14-11-,31-15?,34-25-;12-10-,14-11-,29-15?,32-23-;;;/t32-,34-,35-,37-,38+,39+,40?,41+,43-,44+,45+,46-,51+,53-,54+,58-;30-,32-,33-,35-,36+,37+,38?,39+,41-,42+,43+,44-,47+,49-,50+,54-;28-,30-,31-,33-,34+,35+,36?,37+,38-,40+,41+,42-,43+,45-,46+,50-;;;/m111.../s1
InChIKeyUDFCKNYFTGKTFJ-FNULWVCASA-N
MW3151.65 g/mol
LogP18.45
Rot. Bonds24

About 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide

1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide (PubChem CID 157266429) has the molecular formula C164H245IN4O47 and a molecular weight of 3151.65 g/mol. Its IUPAC name is 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide.

Molecular Properties

Compound Name1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide
PubChem CID157266429
Molecular FormulaC164H245IN4O47
Molecular Weight3151.65 g/mol
Exact Mass3149.59
IUPAC Name1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide
SMILESC.C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](O)[C@H](OC)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OC(=O)CCC(=O)O)[C@H](OC)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OC(=O)CCC(=O)ON2C(=O)CCC2=O)[C@H](OC)C1.I
InChIInChI=1S/C58H82N2O18.C54H79NO16.C50H75NO13.2CH4.HI/c1-32-14-11-10-12-15-33(2)44(72-7)30-39-19-17-37(6)58(71,77-39)55(68)56(69)59-25-13-16-40-41(28-38-18-20-43(46(29-38)73-8)75-49(64)23-24-50(65)78-60-47(62)21-22-48(60)63)45(76-57(70)51(40)59)31-42(61)34(3)27-36(5)53(67)54(74-9)52(66)35(4)26-32;1-30-14-11-10-12-15-31(2)42(66-7)28-37-19-17-35(6)54(65,71-37)51(62)52(63)55-23-13-16-38-39(26-36-18-20-41(44(27-36)67-8)69-46(59)22-21-45(57)58)43(70-53(64)47(38)55)29-40(56)32(3)25-34(5)49(61)50(68-9)48(60)33(4)24-30;1-28-14-11-10-12-15-29(2)40(60-7)26-35-19-17-33(6)50(59,64-35)47(56)48(57)51-21-13-16-36-37(24-34-18-20-38(52)42(25-34)61-8)41(63-49(58)43(36)51)27-39(53)30(3)23-32(5)45(55)46(62-9)44(54)31(4)22-28;;;/h10-12,14-15,27,32,34-35,37-41,43-46,51,53-54,67,71H,13,16-26,28-31H2,1-9H3;10-12,14-15,25,30,32-33,35-39,41-44,47,49-50,61,65H,13,16-24,26-29H2,1-9H3,(H,57,58);10-12,14-15,23,28,30-31,33-38,40-43,45-46,52,55,59H,13,16-22,24-27H2,1-9H3;2*1H4;1H/b12-10-,14-11-,33-15?,36-27-;12-10-,14-11-,31-15?,34-25-;12-10-,14-11-,29-15?,32-23-;;;/t32-,34-,35-,37-,38+,39+,40?,41+,43-,44+,45+,46-,51+,53-,54+,58-;30-,32-,33-,35-,36+,37+,38?,39+,41-,42+,43+,44-,47+,49-,50+,54-;28-,30-,31-,33-,34+,35+,36?,37+,38-,40+,41+,42-,43+,45-,46+,50-;;;/m111.../s1
InChIKeyUDFCKNYFTGKTFJ-FNULWVCASA-N
XLogP18.45
TPSA699.41 Ų
H-Bond Donors8
H-Bond Acceptors46
Rotatable Bonds24
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003151.65
LogP ≤ 518.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1046

Analyze 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid
CID 91047929
4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid
CID 59101608
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid
CID 160554630
(1R,9S,15R,16E,18S,19S,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 173499077
[(2R,4S)-4-[[(1R,8R,9S,12S,15R,16E,18R,19R,21R,24E,26E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]-methyl-oxophosphanium
CID 173496297
(8R,12S,16E,19R,23S,24E,26E,28E,30S,32S)-37-[[(4R)-4-diethylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 88881824
(1R,8R,9S,16E,18R,19R,21R,24E,26E,35R)-37-[[(1S,3R,4R)-4-diphenylphosphoryloxy-3-methoxycyclohexyl]methyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 173498940
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R,37S)-1,18,30-trihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 70985855
(1R,8R,9S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-37-[[(1S,3R)-3-methoxy-4-(methylamino)cyclohexyl]methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 89374915
[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] formate
CID 143882793
(8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 88881886
[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol
CID 143882775

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide?
The IUPAC name of 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide (CID 157266429) is 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide.
What is the SMILES notation for 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide?
The canonical SMILES for 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide is C.C.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](O)[C@H](OC)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OC(=O)CCC(=O)O)[C@H](OC)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OC(=O)CCC(=O)ON2C(=O)CCC2=O)[C@H](OC)C1.I.
What is the InChIKey of 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide?
The InChIKey is UDFCKNYFTGKTFJ-FNULWVCASA-N. The full InChI is InChI=1S/C58H82N2O18.C54H79NO16.C50H75NO13.2CH4.HI/c1-32-14-11-10-12-15-33(2)44(72-7)30-39-19-17-37(6)58(71,77-39)55(68)56(69)59-25-13-16-40-41(28-38-18-20-43(46(29-38)73-8)75-49(64)23-24-50(65)78-60-47(62)21-22-48(60)63)45(76-57(70)51(40)59)31-42(61)34(3)27-36(5)53(67)54(74-9)52(66)35(4)26-32;1-30-14-11-10-12-15-31(2)42(66-7)28-37-19-17-35(6)54(65,71-37)51(62)52(63)55-23-13-16-38-39(26-36-18-20-41(44(27-36)67-8)69-46(59)22-21-45(57)58)43(70-53(64)47(38)55)29-40(56)32(3)25-34(5)49(61)50(68-9)48(60)33(4)24-30;1-28-14-11-10-12-15-29(2)40(60-7)26-35-19-17-33(6)50(59,64-35)47(56)48(57)51-21-13-16-36-37(24-34-18-20-38(52)42(25-34)61-8)41(63-49(58)43(36)51)27-39(53)30(3)23-32(5)45(55)46(62-9)44(54)31(4)22-28;;;/h10-12,14-15,27,32,34-35,37-41,43-46,51,53-54,67,71H,13,16-26,28-31H2,1-9H3;10-12,14-15,25,30,32-33,35-39,41-44,47,49-50,61,65H,13,16-24,26-29H2,1-9H3,(H,57,58);10-12,14-15,23,28,30-31,33-38,40-43,45-46,52,55,59H,13,16-22,24-27H2,1-9H3;2*1H4;1H/b12-10-,14-11-,33-15?,36-27-;12-10-,14-11-,31-15?,34-25-;12-10-,14-11-,29-15?,32-23-;;;/t32-,34-,35-,37-,38+,39+,40?,41+,43-,44+,45+,46-,51+,53-,54+,58-;30-,32-,33-,35-,36+,37+,38?,39+,41-,42+,43+,44-,47+,49-,50+,54-;28-,30-,31-,33-,34+,35+,36?,37+,38-,40+,41+,42-,43+,45-,46+,50-;;;/m111.../s1.
What are the key properties of 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide?
1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide has a molecular weight of 3151.65 g/mol, XLogP of 18.45, 24 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;4-[(1R,2R,4S)-4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid;(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1,18-dihydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;methane;hydroiodide is sourced from PubChem (CID 157266429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).