N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C85H145NO36 — CID 71461993

IUPACN-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCC(O[C@H]1CC[C@H](O[C@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)O1)C(C)C(O)C(C)C(O)C(C)C1C/C=C\C=C\C(O)CC(O)C(C)C(O)CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)C2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)C/C=C/C=C/C(=O)O1)O2
InChIInChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)/b18-16+,19-15-,22-17+,24-20+/t38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,50?,51?,52?,53+,54?,55?,56-,57?,58?,59?,60+,61?,62?,63?,64-,66+,67+,68+,69-,70?,71?,72-,73-,74-,75+,76-,77+,78-,79+,80-,81?,82-,83+,84+,85?/m1/s1
InChIKeyNZFSPTVIJKCDEB-MDMMXYIRSA-N
MW1757.07 g/mol
LogP-1.33
Rot. Bonds21

About N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 71461993) has the molecular formula C85H145NO36 and a molecular weight of 1757.07 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID71461993
Molecular FormulaC85H145NO36
Molecular Weight1757.07 g/mol
Exact Mass1755.95
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCC(O[C@H]1CC[C@H](O[C@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)O1)C(C)C(O)C(C)C(O)C(C)C1C/C=C\C=C\C(O)CC(O)C(C)C(O)CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)C2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)C/C=C/C=C/C(=O)O1)O2
InChIInChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)/b18-16+,19-15-,22-17+,24-20+/t38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,50?,51?,52?,53+,54?,55?,56-,57?,58?,59?,60+,61?,62?,63?,64-,66+,67+,68+,69-,70?,71?,72-,73-,74-,75+,76-,77+,78-,79+,80-,81?,82-,83+,84+,85?/m1/s1
InChIKeyNZFSPTVIJKCDEB-MDMMXYIRSA-N
XLogP-1.33
TPSA579.99 Ų
H-Bond Donors21
H-Bond Acceptors36
Rotatable Bonds21
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001757.07
LogP ≤ 5-1.33
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1036

Analyze N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 71461993) is N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCC(O[C@H]1CC[C@H](O[C@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)O1)C(C)C(O)C(C)C(O)C(C)C1C/C=C\C=C\C(O)CC(O)C(C)C(O)CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)C2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)C/C=C/C=C/C(=O)O1)O2.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is NZFSPTVIJKCDEB-MDMMXYIRSA-N. The full InChI is InChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)/b18-16+,19-15-,22-17+,24-20+/t38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,50?,51?,52?,53+,54?,55?,56-,57?,58?,59?,60+,61?,62?,63?,64-,66+,67+,68+,69-,70?,71?,72-,73-,74-,75+,76-,77+,78-,79+,80-,81?,82-,83+,84+,85?/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1757.07 g/mol, XLogP of -1.33, 21 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 71461993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).