[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

C184H276N16O48 — CID 157468664

IUPAC[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESC.CO[C@@H]1/C=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)[C@@H](C[C@H](O)[C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCn3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)[C@H](OC)C2)C[C@@H](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=C\1C
InChIInChI=1S/C93H135N9O24.C90H137N7O24.CH4/c1-60-17-12-10-11-13-18-71(112-7)55-72-26-21-65(6)93(111,126-72)87(108)90(109)101-31-15-14-19-74(101)91(110)124-78(62(3)50-64(5)85(107)86(114-9)84(106)63(4)49-60)56-75(103)61(2)51-66-23-27-77(79(53-66)113-8)123-81(105)20-16-33-115-35-37-117-39-41-119-43-45-121-47-48-122-46-44-120-42-40-118-38-36-116-34-30-80(104)100-32-29-68-52-67(22-24-70(68)58-100)57-102-89-82(88(94)96-59-97-89)83(99-102)69-25-28-76-73(54-69)98-92(95)125-76;1-59-20-13-11-14-21-60(2)76(108-8)56-70-28-25-65(7)90(107,121-70)85(104)88(105)96-32-18-16-23-73(96)89(106)120-77(57-74(100)61(3)51-64(6)83(103)84(110-10)82(102)63(5)50-59)62(4)52-66-26-30-75(78(53-66)109-9)119-79(101)24-19-34-111-36-38-113-40-42-115-44-46-117-48-49-118-47-45-116-43-41-114-39-37-112-35-31-68(98)22-15-12-17-33-97-87-80(86(91)92-58-93-87)81(95-97)72-55-67-54-69(99)27-29-71(67)94-72;/h10-13,17-18,22,24-25,28,50,52,54,59-63,65-66,71-72,74-75,77-79,85-86,103,107,111H,14-16,19-21,23,26-27,29-49,51,53,55-58H2,1-9H3,(H2,95,98)(H2,94,96,97);11,13-14,20-21,27,29,51,54-55,58-59,61-63,65-66,70,73-78,83-84,94,99-100,103,107H,12,15-19,22-26,28,30-50,52-53,56-57H2,1-10H3,(H2,91,92,93);1H4/b11-10-,17-12-,18-13-,64-50-;14-11-,20-13-,60-21-,64-51-;/t60-,61-,62-,63-,65-,66+,71-,72+,74+,75+,77-,78-,79-,85-,86+,93-;59-,61-,62-,63-,65-,66+,70+,73+,74-,75-,76+,77+,78-,83-,84+,90-;/m11./s1
InChIKeyBUTOXGAGKAPWNT-NACMQZEBSA-N
MW3480.30 g/mol
LogP20.05
Rot. Bonds82

About [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 157468664) has the molecular formula C184H276N16O48 and a molecular weight of 3480.30 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
PubChem CID157468664
Molecular FormulaC184H276N16O48
Molecular Weight3480.30 g/mol
Exact Mass3477.96
IUPAC Name[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESC.CO[C@@H]1/C=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)[C@@H](C[C@H](O)[C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCn3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)[C@H](OC)C2)C[C@@H](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=C\1C
InChIInChI=1S/C93H135N9O24.C90H137N7O24.CH4/c1-60-17-12-10-11-13-18-71(112-7)55-72-26-21-65(6)93(111,126-72)87(108)90(109)101-31-15-14-19-74(101)91(110)124-78(62(3)50-64(5)85(107)86(114-9)84(106)63(4)49-60)56-75(103)61(2)51-66-23-27-77(79(53-66)113-8)123-81(105)20-16-33-115-35-37-117-39-41-119-43-45-121-47-48-122-46-44-120-42-40-118-38-36-116-34-30-80(104)100-32-29-68-52-67(22-24-70(68)58-100)57-102-89-82(88(94)96-59-97-89)83(99-102)69-25-28-76-73(54-69)98-92(95)125-76;1-59-20-13-11-14-21-60(2)76(108-8)56-70-28-25-65(7)90(107,121-70)85(104)88(105)96-32-18-16-23-73(96)89(106)120-77(57-74(100)61(3)51-64(6)83(103)84(110-10)82(102)63(5)50-59)62(4)52-66-26-30-75(78(53-66)109-9)119-79(101)24-19-34-111-36-38-113-40-42-115-44-46-117-48-49-118-47-45-116-43-41-114-39-37-112-35-31-68(98)22-15-12-17-33-97-87-80(86(91)92-58-93-87)81(95-97)72-55-67-54-69(99)27-29-71(67)94-72;/h10-13,17-18,22,24-25,28,50,52,54,59-63,65-66,71-72,74-75,77-79,85-86,103,107,111H,14-16,19-21,23,26-27,29-49,51,53,55-58H2,1-9H3,(H2,95,98)(H2,94,96,97);11,13-14,20-21,27,29,51,54-55,58-59,61-63,65-66,70,73-78,83-84,94,99-100,103,107H,12,15-19,22-26,28,30-50,52-53,56-57H2,1-10H3,(H2,91,92,93);1H4/b11-10-,17-12-,18-13-,64-50-;14-11-,20-13-,60-21-,64-51-;/t60-,61-,62-,63-,65-,66+,71-,72+,74+,75+,77-,78-,79-,85-,86+,93-;59-,61-,62-,63-,65-,66+,70+,73+,74-,75-,76+,77+,78-,83-,84+,90-;/m11./s1
InChIKeyBUTOXGAGKAPWNT-NACMQZEBSA-N
XLogP20.05
TPSA821.69 Ų
H-Bond Donors11
H-Bond Acceptors60
Rotatable Bonds82
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003480.30
LogP ≤ 520.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1060

Analyze [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (CID 157468664) is [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is C.CO[C@@H]1/C=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)[C@@H](C[C@H](O)[C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCn3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)[C@H](OC)C2)C[C@@H](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=C\1C.
What is the InChIKey of [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is BUTOXGAGKAPWNT-NACMQZEBSA-N. The full InChI is InChI=1S/C93H135N9O24.C90H137N7O24.CH4/c1-60-17-12-10-11-13-18-71(112-7)55-72-26-21-65(6)93(111,126-72)87(108)90(109)101-31-15-14-19-74(101)91(110)124-78(62(3)50-64(5)85(107)86(114-9)84(106)63(4)49-60)56-75(103)61(2)51-66-23-27-77(79(53-66)113-8)123-81(105)20-16-33-115-35-37-117-39-41-119-43-45-121-47-48-122-46-44-120-42-40-118-38-36-116-34-30-80(104)100-32-29-68-52-67(22-24-70(68)58-100)57-102-89-82(88(94)96-59-97-89)83(99-102)69-25-28-76-73(54-69)98-92(95)125-76;1-59-20-13-11-14-21-60(2)76(108-8)56-70-28-25-65(7)90(107,121-70)85(104)88(105)96-32-18-16-23-73(96)89(106)120-77(57-74(100)61(3)51-64(6)83(103)84(110-10)82(102)63(5)50-59)62(4)52-66-26-30-75(78(53-66)109-9)119-79(101)24-19-34-111-36-38-113-40-42-115-44-46-117-48-49-118-47-45-116-43-41-114-39-37-112-35-31-68(98)22-15-12-17-33-97-87-80(86(91)92-58-93-87)81(95-97)72-55-67-54-69(99)27-29-71(67)94-72;/h10-13,17-18,22,24-25,28,50,52,54,59-63,65-66,71-72,74-75,77-79,85-86,103,107,111H,14-16,19-21,23,26-27,29-49,51,53,55-58H2,1-9H3,(H2,95,98)(H2,94,96,97);11,13-14,20-21,27,29,51,54-55,58-59,61-63,65-66,70,73-78,83-84,94,99-100,103,107H,12,15-19,22-26,28,30-50,52-53,56-57H2,1-10H3,(H2,91,92,93);1H4/b11-10-,17-12-,18-13-,64-50-;14-11-,20-13-,60-21-,64-51-;/t60-,61-,62-,63-,65-,66+,71-,72+,74+,75+,77-,78-,79-,85-,86+,93-;59-,61-,62-,63-,65-,66+,70+,73+,74-,75-,76+,77+,78-,83-,84+,90-;/m11./s1.
What are the key properties of [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
[(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 3480.30 g/mol, XLogP of 20.05, 82 rotatable bonds, 11 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-4-[(2R,3S)-4-[(1R,9S,12R,13R,14E,16R,17R,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-17,28-dimethoxy-13,15,19,21,33-pentamethyl-2,3,10,18-tetraoxo-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraen-12-yl]-3-hydroxy-2-methylbutyl]-2-methoxycyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate;methane;[(1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18-trihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]cyclohexyl] 4-[2-[2-[2-[2-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 157468664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).