methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C76H106N4O41 — CID 91272855

IUPACmethyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCC2O[C@@H](CN[C@H](C)C(=O)C(C)Cc3c(OC)cc(OC)c(OC)c3OC)C(NC(C)=O)[C@@H](O[C@@H]3OC(COC(C)=O)[C@@H]4OC(=O)[C@]5(C[C@H](OC(C)=O)C(NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O5)O[C@@H]4C3OC(C)=O)[C@H]2OC(C)=O)C[C@@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C76H106N4O41/c1-31(22-47-48(98-17)23-49(99-18)62(101-20)61(47)100-19)60(95)32(2)77-26-52-59(80-35(5)83)67(63(111-43(13)91)56(115-52)30-106-75(73(96)102-21)24-50(107-39(9)87)57(78-33(3)81)68(119-75)64(112-44(14)92)53(109-41(11)89)27-103-36(6)84)117-72-71(114-46(16)94)70-66(55(116-72)29-105-38(8)86)118-74(97)76(121-70)25-51(108-40(10)88)58(79-34(4)82)69(120-76)65(113-45(15)93)54(110-42(12)90)28-104-37(7)85/h23,31-32,50-59,63-72,77H,22,24-30H2,1-21H3,(H,78,81)(H,79,82)(H,80,83)/t31?,32-,50-,51+,52+,53-,54-,55?,56?,57-,58?,59?,63+,64-,65-,66+,67-,68?,69?,70+,71?,72+,75-,76+/m1/s1
InChIKeyAIFYCYHLRDOEQH-UDVRMPIRSA-N
MW1731.67 g/mol
LogP-1.55
Rot. Bonds38

About methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 91272855) has the molecular formula C76H106N4O41 and a molecular weight of 1731.67 g/mol. Its IUPAC name is methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID91272855
Molecular FormulaC76H106N4O41
Molecular Weight1731.67 g/mol
Exact Mass1730.63
IUPAC Namemethyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCC2O[C@@H](CN[C@H](C)C(=O)C(C)Cc3c(OC)cc(OC)c(OC)c3OC)C(NC(C)=O)[C@@H](O[C@@H]3OC(COC(C)=O)[C@@H]4OC(=O)[C@]5(C[C@H](OC(C)=O)C(NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O5)O[C@@H]4C3OC(C)=O)[C@H]2OC(C)=O)C[C@@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C76H106N4O41/c1-31(22-47-48(98-17)23-49(99-18)62(101-20)61(47)100-19)60(95)32(2)77-26-52-59(80-35(5)83)67(63(111-43(13)91)56(115-52)30-106-75(73(96)102-21)24-50(107-39(9)87)57(78-33(3)81)68(119-75)64(112-44(14)92)53(109-41(11)89)27-103-36(6)84)117-72-71(114-46(16)94)70-66(55(116-72)29-105-38(8)86)118-74(97)76(121-70)25-51(108-40(10)88)58(79-34(4)82)69(120-76)65(113-45(15)93)54(110-42(12)90)28-104-37(7)85/h23,31-32,50-59,63-72,77H,22,24-30H2,1-21H3,(H,78,81)(H,79,82)(H,80,83)/t31?,32-,50-,51+,52+,53-,54-,55?,56?,57-,58?,59?,63+,64-,65-,66+,67-,68?,69?,70+,71?,72+,75-,76+/m1/s1
InChIKeyAIFYCYHLRDOEQH-UDVRMPIRSA-N
XLogP-1.55
TPSA559.83 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds38
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001731.67
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 91272855) is methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OCC2O[C@@H](CN[C@H](C)C(=O)C(C)Cc3c(OC)cc(OC)c(OC)c3OC)C(NC(C)=O)[C@@H](O[C@@H]3OC(COC(C)=O)[C@@H]4OC(=O)[C@]5(C[C@H](OC(C)=O)C(NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O5)O[C@@H]4C3OC(C)=O)[C@H]2OC(C)=O)C[C@@H](OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is AIFYCYHLRDOEQH-UDVRMPIRSA-N. The full InChI is InChI=1S/C76H106N4O41/c1-31(22-47-48(98-17)23-49(99-18)62(101-20)61(47)100-19)60(95)32(2)77-26-52-59(80-35(5)83)67(63(111-43(13)91)56(115-52)30-106-75(73(96)102-21)24-50(107-39(9)87)57(78-33(3)81)68(119-75)64(112-44(14)92)53(109-41(11)89)27-103-36(6)84)117-72-71(114-46(16)94)70-66(55(116-72)29-105-38(8)86)118-74(97)76(121-70)25-51(108-40(10)88)58(79-34(4)82)69(120-76)65(113-45(15)93)54(110-42(12)90)28-104-37(7)85/h23,31-32,50-59,63-72,77H,22,24-30H2,1-21H3,(H,78,81)(H,79,82)(H,80,83)/t31?,32-,50-,51+,52+,53-,54-,55?,56?,57-,58?,59?,63+,64-,65-,66+,67-,68?,69?,70+,71?,72+,75-,76+/m1/s1.
What are the key properties of methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1731.67 g/mol, XLogP of -1.55, 38 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-2-[[(3R,4R,6S)-4-[(2S,4'S,4aS,7R,8aS)-5'-acetamido-4',8-diacetyloxy-5-(acetyloxymethyl)-3-oxo-6'-[(1S,2R)-1,2,3-triacetyloxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-7-yl]oxy-5-acetamido-3-acetyloxy-6-[[[(2R)-4-methyl-3-oxo-5-(2,3,4,6-tetramethoxyphenyl)pentan-2-yl]amino]methyl]oxan-2-yl]methoxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 91272855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).