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

C62H99N5O31 — CID 91164671

About 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

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 (PubChem CID 91164671) has the molecular formula C62H99N5O31 and a molecular weight of 1410.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91164671
• Molecular Formula: C62H99N5O31
• Molecular Weight: 1410.48 g/mol
• Exact Mass: 1409.63
• IUPAC Name: 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
• SMILES: CCCCCCC=CCCCOc1cccc(C(=O)N[C@@H]2C(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(OC6C(CO[C@@H]7OC(C)C(O)[C@H](O)[C@H]7O)O[C@@H](O)[C@@H](NC(C)=O)[C@H]6O)O[C@H]5CO)[C@@H](NC(C)=O)C4O)O[C@H]3CO)OC(CO)[C@@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C62H99N5O31/c1-7-8-9-10-11-12-13-14-15-19-87-32-18-16-17-31(20-32)56(85)67-39-45(78)44(77)33(21-68)91-58(39)95-52-34(22-69)92-59(40(47(52)80)64-28(4)73)96-53-35(23-70)93-60(41(48(53)81)65-29(5)74)97-54-36(24-71)94-61(42(49(54)82)66-30(6)75)98-55-37(90-57(86)38(46(55)79)63-27(3)72)25-88-62-51(84)50(83)43(76)26(2)89-62/h12-13,16-18,20,26,33-55,57-62,68-71,76-84,86H,7-11,14-15,19,21-25H2,1-6H3,(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H,67,85)/t26?,33?,34-,35?,36-,37?,38-,39-,40?,41-,42?,43?,44+,45+,46+,47?,48?,49?,50-,51+,52+,53+,54+,55?,57+,58?,59?,60-,61?,62+/m0/s1
• InChIKey: CCIQHWZJSHNJJQ-WJWBHBIPSA-N
• XLogP: -7.37
• TPSA: 539.48 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.48
LogP ≤ 5	-7.37
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCC=CCCCOc1cccc(C(=O)N[C@@H]2C(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(OC6C(CO[C@@H]7OC(C)C(O)[C@H](O)[C@H]7O)O[C@@H](O)[C@@H](NC(C)=O)[C@H]6O)O[C@H]5CO)[C@@H](NC(C)=O)C4O)O[C@H]3CO)OC(CO)[C@@H](O)[C@@H]2O)c1.

What is the InChIKey of 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?

The InChIKey is CCIQHWZJSHNJJQ-WJWBHBIPSA-N. The full InChI is InChI=1S/C62H99N5O31/c1-7-8-9-10-11-12-13-14-15-19-87-32-18-16-17-31(20-32)56(85)67-39-45(78)44(77)33(21-68)91-58(39)95-52-34(22-69)92-59(40(47(52)80)64-28(4)73)96-53-35(23-70)93-60(41(48(53)81)65-29(5)74)97-54-36(24-71)94-61(42(49(54)82)66-30(6)75)98-55-37(90-57(86)38(46(55)79)63-27(3)72)25-88-62-51(84)50(83)43(76)26(2)89-62/h12-13,16-18,20,26,33-55,57-62,68-71,76-84,86H,7-11,14-15,19,21-25H2,1-6H3,(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H,67,85)/t26?,33?,34-,35?,36-,37?,38-,39-,40?,41-,42?,43?,44+,45+,46+,47?,48?,49?,50-,51+,52+,53+,54+,55?,57+,58?,59?,60-,61?,62+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 1410.48 g/mol, XLogP of -7.37, 31 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91164671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).