[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C₂₆H₄₀O₁₁ — CID 162871524

About [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 162871524) has the molecular formula C₂₆H₄₀O₁₁ and a molecular weight of 528.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 162871524
• Molecular Formula: C₂₆H₄₀O₁₁
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.26
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES: C[C@@]12CCC[C@@](C)(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@H]12)[C@](O)(CO)C3=O
• InChI: InChI=1S/C26H40O11/c1-23-5-3-6-24(2,22(34)37-20-18(32)17(31)16(30)14(10-27)36-20)15(23)4-7-25-9-12(8-13(29)19(23)25)26(35,11-28)21(25)33/h12-20,27-32,35H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+,20-,23-,24-,25-,26-/m1/s1
• InChIKey: ZIZLXHAAWOMZDL-HNOWUCOMSA-N
• XLogP: -1.38
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 162871524) is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C[C@@]12CCC[C@@](C)(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@H]12)[C@](O)(CO)C3=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The InChIKey is ZIZLXHAAWOMZDL-HNOWUCOMSA-N. The full InChI is InChI=1S/C26H40O11/c1-23-5-3-6-24(2,22(34)37-20-18(32)17(31)16(30)14(10-27)36-20)15(23)4-7-25-9-12(8-13(29)19(23)25)26(35,11-28)21(25)33/h12-20,27-32,35H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+,20-,23-,24-,25-,26-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 528.60 g/mol, XLogP of -1.38, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 162871524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162871524 — identifiers, structure, computed properties (public domain)

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