[(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate

C71H63N3O25 — CID 139255576

IUPAC[(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C71H63N3O25/c1-40(75)72-53-58(98-70-61(97-67(83)47-31-19-8-20-32-47)60(96-66(82)46-29-17-7-18-30-46)57(95-65(81)45-27-15-6-16-28-45)52(93-70)39-88-63(79)43-23-11-4-12-24-43)55(77)50(91-68(53)90-49-35-33-48(34-36-49)74(85)86)37-89-69-54-59(99-71(84)73(54)41(2)76)56(94-64(80)44-25-13-5-14-26-44)51(92-69)38-87-62(78)42-21-9-3-10-22-42/h3-36,50-61,68-70,77H,37-39H2,1-2H3,(H,72,75)/t50-,51-,52-,53-,54-,55+,56-,57+,58-,59-,60+,61-,68-,69-,70+/m1/s1
InChIKeyKSXAXEKIXVUYRF-XIZXEKQKSA-N
MW1358.28 g/mol
LogP6.77
Rot. Bonds23

About [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate

[(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate (PubChem CID 139255576) has the molecular formula C71H63N3O25 and a molecular weight of 1358.28 g/mol. Its IUPAC name is [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate
PubChem CID139255576
Molecular FormulaC71H63N3O25
Molecular Weight1358.28 g/mol
Exact Mass1357.38
IUPAC Name[(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C71H63N3O25/c1-40(75)72-53-58(98-70-61(97-67(83)47-31-19-8-20-32-47)60(96-66(82)46-29-17-7-18-30-46)57(95-65(81)45-27-15-6-16-28-45)52(93-70)39-88-63(79)43-23-11-4-12-24-43)55(77)50(91-68(53)90-49-35-33-48(34-36-49)74(85)86)37-89-69-54-59(99-71(84)73(54)41(2)76)56(94-64(80)44-25-13-5-14-26-44)51(92-69)38-87-62(78)42-21-9-3-10-22-42/h3-36,50-61,68-70,77H,37-39H2,1-2H3,(H,72,75)/t50-,51-,52-,53-,54-,55+,56-,57+,58-,59-,60+,61-,68-,69-,70+/m1/s1
InChIKeyKSXAXEKIXVUYRF-XIZXEKQKSA-N
XLogP6.77
TPSA352.26 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.28
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate with MolForge

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Related Compounds

[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
CID 14775015
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71307226
[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71751089
[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71307217
[(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71307224
[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 125463258
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 171123290
[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine
CID 72547269
[6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 172642563
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate (CID 139255576) is [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate is CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate?
The InChIKey is KSXAXEKIXVUYRF-XIZXEKQKSA-N. The full InChI is InChI=1S/C71H63N3O25/c1-40(75)72-53-58(98-70-61(97-67(83)47-31-19-8-20-32-47)60(96-66(82)46-29-17-7-18-30-46)57(95-65(81)45-27-15-6-16-28-45)52(93-70)39-88-63(79)43-23-11-4-12-24-43)55(77)50(91-68(53)90-49-35-33-48(34-36-49)74(85)86)37-89-69-54-59(99-71(84)73(54)41(2)76)56(94-64(80)44-25-13-5-14-26-44)51(92-69)38-87-62(78)42-21-9-3-10-22-42/h3-36,50-61,68-70,77H,37-39H2,1-2H3,(H,72,75)/t50-,51-,52-,53-,54-,55+,56-,57+,58-,59-,60+,61-,68-,69-,70+/m1/s1.
What are the key properties of [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate?
[(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate has a molecular weight of 1358.28 g/mol, XLogP of 6.77, 23 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate is sourced from PubChem (CID 139255576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).