benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate

C31H47NO19 — CID 166012226

About benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate

benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate (PubChem CID 166012226) has the molecular formula C31H47NO19 and a molecular weight of 737.70 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate
• PubChem CID: 166012226
• Molecular Formula: C31H47NO19
• Molecular Weight: 737.70 g/mol
• Exact Mass: 737.27
• IUPAC Name: benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate
• SMILES: C=C[C@@H](O)[C@H](COC1OC(CO)[C@@H](OC2OC(CO)[C@H](OC3OC(CO)[C@H](O)[C@H](O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)[C@@H]1O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H47NO19/c1-2-15(36)14(32-31(44)46-11-13-6-4-3-5-7-13)12-45-28-24(42)21(39)26(17(9-34)48-28)51-30-25(43)22(40)27(18(10-35)49-30)50-29-23(41)20(38)19(37)16(8-33)47-29/h2-7,14-30,33-43H,1,8-12H2,(H,32,44)/t14-,15+,16?,17?,18?,19-,20-,21+,22?,23-,24-,25-,26+,27-,28?,29?,30?/m0/s1
• InChIKey: BZLMZHDNYDKYNP-UFVWGJIVSA-N
• XLogP: -5.71
• TPSA: 316.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.70
LogP ≤ 5	-5.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate (CID 166012226) is benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate is C=C[C@@H](O)[C@H](COC1OC(CO)[C@@H](OC2OC(CO)[C@H](OC3OC(CO)[C@H](O)[C@H](O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)[C@@H]1O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate?

The InChIKey is BZLMZHDNYDKYNP-UFVWGJIVSA-N. The full InChI is InChI=1S/C31H47NO19/c1-2-15(36)14(32-31(44)46-11-13-6-4-3-5-7-13)12-45-28-24(42)21(39)26(17(9-34)48-28)51-30-25(43)22(40)27(18(10-35)49-30)50-29-23(41)20(38)19(37)16(8-33)47-29/h2-7,14-30,33-43H,1,8-12H2,(H,32,44)/t14-,15+,16?,17?,18?,19-,20-,21+,22?,23-,24-,25-,26+,27-,28?,29?,30?/m0/s1.

What are the key properties of benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate?

benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate has a molecular weight of 737.70 g/mol, XLogP of -5.71, 15 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate is sourced from PubChem (CID 166012226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).