[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate

C138H150N3O66P3 — CID 25149371

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCC#Cc2ccc(OP3(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C5OC(C)=O)cc4)=NP(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)=NP(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)=N3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C138H150N3O66P3/c1-73(142)172-67-109-115(178-79(7)148)121(184-85(13)154)127(190-91(19)160)133(196-109)166-61-25-31-97-37-49-103(50-38-97)202-208(203-104-51-39-98(40-52-104)32-26-62-167-134-128(191-92(20)161)122(185-86(14)155)116(179-80(8)149)110(197-134)68-173-74(2)143)139-209(204-105-53-41-99(42-54-105)33-27-63-168-135-129(192-93(21)162)123(186-87(15)156)117(180-81(9)150)111(198-135)69-174-75(3)144,205-106-55-43-100(44-56-106)34-28-64-169-136-130(193-94(22)163)124(187-88(16)157)118(181-82(10)151)112(199-136)70-175-76(4)145)141-210(140-208,206-107-57-45-101(46-58-107)35-29-65-170-137-131(194-95(23)164)125(188-89(17)158)119(182-83(11)152)113(200-137)71-176-77(5)146)207-108-59-47-102(48-60-108)36-30-66-171-138-132(195-96(24)165)126(189-90(18)159)120(183-84(12)153)114(201-138)72-177-78(6)147/h37-60,109-138H,61-72H2,1-24H3/t109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132?,133+,134+,135+,136+,137+,138+/m1/s1
InChIKeyNPYLEXATWOYDKG-NPLKTBGYSA-N
MW2999.59 g/mol
LogP9.02
Rot. Bonds54

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate (PubChem CID 25149371) has the molecular formula C138H150N3O66P3 and a molecular weight of 2999.59 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate
PubChem CID25149371
Molecular FormulaC138H150N3O66P3
Molecular Weight2999.59 g/mol
Exact Mass2997.77
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCC#Cc2ccc(OP3(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C5OC(C)=O)cc4)=NP(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)=NP(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)=N3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C138H150N3O66P3/c1-73(142)172-67-109-115(178-79(7)148)121(184-85(13)154)127(190-91(19)160)133(196-109)166-61-25-31-97-37-49-103(50-38-97)202-208(203-104-51-39-98(40-52-104)32-26-62-167-134-128(191-92(20)161)122(185-86(14)155)116(179-80(8)149)110(197-134)68-173-74(2)143)139-209(204-105-53-41-99(42-54-105)33-27-63-168-135-129(192-93(21)162)123(186-87(15)156)117(180-81(9)150)111(198-135)69-174-75(3)144,205-106-55-43-100(44-56-106)34-28-64-169-136-130(193-94(22)163)124(187-88(16)157)118(181-82(10)151)112(199-136)70-175-76(4)145)141-210(140-208,206-107-57-45-101(46-58-107)35-29-65-170-137-131(194-95(23)164)125(188-89(17)158)119(182-83(11)152)113(200-137)71-176-77(5)146)207-108-59-47-102(48-60-108)36-30-66-171-138-132(195-96(24)165)126(189-90(18)159)120(183-84(12)153)114(201-138)72-177-78(6)147/h37-60,109-138H,61-72H2,1-24H3/t109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132?,133+,134+,135+,136+,137+,138+/m1/s1
InChIKeyNPYLEXATWOYDKG-NPLKTBGYSA-N
XLogP9.02
TPSA834.42 Ų
H-Bond Donors
H-Bond Acceptors69
Rotatable Bonds54
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002999.59
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1069

Analyze [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[3-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate
CID 101044990
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate
CID 101035560
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate
CID 101009940
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2-hydroxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 14837935
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-trimethylsilyloxyethoxy)oxan-2-yl]methyl acetate
CID 102501459

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate (CID 25149371) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCC#Cc2ccc(OP3(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C5OC(C)=O)cc4)=NP(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)=NP(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)(Oc4ccc(C#CCO[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]5OC(C)=O)cc4)=N3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate?
The InChIKey is NPYLEXATWOYDKG-NPLKTBGYSA-N. The full InChI is InChI=1S/C138H150N3O66P3/c1-73(142)172-67-109-115(178-79(7)148)121(184-85(13)154)127(190-91(19)160)133(196-109)166-61-25-31-97-37-49-103(50-38-97)202-208(203-104-51-39-98(40-52-104)32-26-62-167-134-128(191-92(20)161)122(185-86(14)155)116(179-80(8)149)110(197-134)68-173-74(2)143)139-209(204-105-53-41-99(42-54-105)33-27-63-168-135-129(192-93(21)162)123(186-87(15)156)117(180-81(9)150)111(198-135)69-174-75(3)144,205-106-55-43-100(44-56-106)34-28-64-169-136-130(193-94(22)163)124(187-88(16)157)118(181-82(10)151)112(199-136)70-175-76(4)145)141-210(140-208,206-107-57-45-101(46-58-107)35-29-65-170-137-131(194-95(23)164)125(188-89(17)158)119(182-83(11)152)113(200-137)71-176-77(5)146)207-108-59-47-102(48-60-108)36-30-66-171-138-132(195-96(24)165)126(189-90(18)159)120(183-84(12)153)114(201-138)72-177-78(6)147/h37-60,109-138H,61-72H2,1-24H3/t109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132?,133+,134+,135+,136+,137+,138+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate has a molecular weight of 2999.59 g/mol, XLogP of 9.02, 54 rotatable bonds, 0 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[[2,4,4,6,6-pentakis[4-[3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]prop-2-ynoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 25149371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).