N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide

C48H76N4O22 — CID 58835589

IUPACN-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
SMILESCCCCCC/C=C\CCCOc1cccc(C(=O)NC2[C@H](O[C@H]3C(O)C(NC(C)=O)C(O[C@H]4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(O)O[C@@H]5CO)C(NC(C)=O)[C@H]4O)O[C@@H]3CO)OC(CO)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C48H76N4O22/c1-5-6-7-8-9-10-11-12-13-17-67-27-16-14-15-26(18-27)44(65)52-33-37(61)36(60)28(19-53)69-46(33)73-42-30(21-55)71-48(35(39(42)63)51-25(4)59)74-43-31(22-56)70-47(34(40(43)64)50-24(3)58)72-41-29(20-54)68-45(66)32(38(41)62)49-23(2)57/h10-11,14-16,18,28-43,45-48,53-56,60-64,66H,5-9,12-13,17,19-22H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)(H,52,65)/b11-10-/t28?,29-,30-,31?,32?,33?,34?,35?,36+,37-,38?,39?,40-,41-,42-,43+,45?,46+,47+,48?/m1/s1
InChIKeySCULBCXJVFSDBN-JJCCURNUSA-N
MW1061.14 g/mol
LogP-4.19
Rot. Bonds25

About N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide

N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide (PubChem CID 58835589) has the molecular formula C48H76N4O22 and a molecular weight of 1061.14 g/mol. Its IUPAC name is N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide.

Molecular Properties

Compound NameN-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
PubChem CID58835589
Molecular FormulaC48H76N4O22
Molecular Weight1061.14 g/mol
Exact Mass1060.50
IUPAC NameN-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
SMILESCCCCCC/C=C\CCCOc1cccc(C(=O)NC2[C@H](O[C@H]3C(O)C(NC(C)=O)C(O[C@H]4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(O)O[C@@H]5CO)C(NC(C)=O)[C@H]4O)O[C@@H]3CO)OC(CO)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C48H76N4O22/c1-5-6-7-8-9-10-11-12-13-17-67-27-16-14-15-26(18-27)44(65)52-33-37(61)36(60)28(19-53)69-46(33)73-42-30(21-55)71-48(35(39(42)63)51-25(4)59)74-43-31(22-56)70-47(34(40(43)64)50-24(3)58)72-41-29(20-54)68-45(66)32(38(41)62)49-23(2)57/h10-11,14-16,18,28-43,45-48,53-56,60-64,66H,5-9,12-13,17,19-22H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)(H,52,65)/b11-10-/t28?,29-,30-,31?,32?,33?,34?,35?,36+,37-,38?,39?,40-,41-,42-,43+,45?,46+,47+,48?/m1/s1
InChIKeySCULBCXJVFSDBN-JJCCURNUSA-N
XLogP-4.19
TPSA392.54 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.14
LogP ≤ 5-4.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide with MolForge

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Related Compounds

N-[(2S,4R,5S)-2-[(3S,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-[(3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 89059831
N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide
CID 155646107
N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 118369944
N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3R,4S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undec-4-enoxybenzamide
CID 91164671
N-[(3R,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(4R,5R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-6-[(4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2S,3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 59310692
N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 155646095
N-[(2S,4R,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 157116011
N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S,6S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,4S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
CID 140918361
N-[(3S)-2-[(5S)-5-acetamido-6-[(5S)-5-acetamido-6-[(5S)-5-acetamido-4,6-dihydroxy-2-(sulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide
CID 89135271
N-[(2S,3S,5S)-2-[(2S,3S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-undecoxybenzamide
CID 118369961
[(2S,3S)-5-acetamido-3-[(2S,3S,4S)-3-acetamido-5-[(5S,6S)-3-acetamido-5-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-undecoxybenzoyl)amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate
CID 153496841
[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate;[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-[(Z)-undec-4-enoxy]benzoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl methyl sulfate;[(2R,3S,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 167667139

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide?
The IUPAC name of N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide (CID 58835589) is N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide.
What is the SMILES notation for N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide?
The canonical SMILES for N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide is CCCCCC/C=C\CCCOc1cccc(C(=O)NC2[C@H](O[C@H]3C(O)C(NC(C)=O)C(O[C@H]4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(O)O[C@@H]5CO)C(NC(C)=O)[C@H]4O)O[C@@H]3CO)OC(CO)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide?
The InChIKey is SCULBCXJVFSDBN-JJCCURNUSA-N. The full InChI is InChI=1S/C48H76N4O22/c1-5-6-7-8-9-10-11-12-13-17-67-27-16-14-15-26(18-27)44(65)52-33-37(61)36(60)28(19-53)69-46(33)73-42-30(21-55)71-48(35(39(42)63)51-25(4)59)74-43-31(22-56)70-47(34(40(43)64)50-24(3)58)72-41-29(20-54)68-45(66)32(38(41)62)49-23(2)57/h10-11,14-16,18,28-43,45-48,53-56,60-64,66H,5-9,12-13,17,19-22H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)(H,52,65)/b11-10-/t28?,29-,30-,31?,32?,33?,34?,35?,36+,37-,38?,39?,40-,41-,42-,43+,45?,46+,47+,48?/m1/s1.
What are the key properties of N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide?
N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide has a molecular weight of 1061.14 g/mol, XLogP of -4.19, 25 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R)-2-[(2R,3S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-6-[(2R,3S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide is sourced from PubChem (CID 58835589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).