methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate

C26H40N2O16 — CID 10919296

About methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate

methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate (PubChem CID 10919296) has the molecular formula C26H40N2O16 and a molecular weight of 636.60 g/mol. Its IUPAC name is methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate
• PubChem CID: 10919296
• Molecular Formula: C26H40N2O16
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.24
• IUPAC Name: methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate
• SMILES: C=CCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H]2COC(=O)C3(C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)O2)O1
• InChI: InChI=1S/C26H40N2O16/c1-5-6-41-25(23(37)39-4)7-13(32)18(28-12(3)31)22(43-25)20(36)16-10-40-24(38)26(42-16)8-14(33)17(27-11(2)30)21(44-26)19(35)15(34)9-29/h5,13-22,29,32-36H,1,6-10H2,2-4H3,(H,27,30)(H,28,31)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22?,25+,26?/m0/s1
• InChIKey: ZONWNTDFZAKZDG-UPNFCFSVSA-N
• XLogP: -4.92
• TPSA: 269.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate (CID 10919296) is methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate is C=CCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H]2COC(=O)C3(C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)O2)O1.

What is the InChIKey of methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate?

The InChIKey is ZONWNTDFZAKZDG-UPNFCFSVSA-N. The full InChI is InChI=1S/C26H40N2O16/c1-5-6-41-25(23(37)39-4)7-13(32)18(28-12(3)31)22(43-25)20(36)16-10-40-24(38)26(42-16)8-14(33)17(27-11(2)30)21(44-26)19(35)15(34)9-29/h5,13-22,29,32-36H,1,6-10H2,2-4H3,(H,27,30)(H,28,31)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22?,25+,26?/m0/s1.

What are the key properties of methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate?

methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate has a molecular weight of 636.60 g/mol, XLogP of -4.92, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R)-5-acetamido-6-[(S)-[(2R,8R,9R,10S)-9-acetamido-10-hydroxy-5-oxo-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,7-trioxaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-prop-2-enoxyoxane-2-carboxylate is sourced from PubChem (CID 10919296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).