1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one

C40H68O22 — CID 157419395

IUPAC1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one
SMILESC#CCCCCC(=O)CCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.CCCCCCC(=O)CCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H36O11.C20H32O11/c2*1-2-3-4-5-6-10(22)7-8-11-13(23)15(25)17(27)19(29-11)31-20-18(28)16(26)14(24)12(9-21)30-20/h11-21,23-28H,2-9H2,1H3;1,11-21,23-28H,3-9H2/t2*11?,12?,13-,14-,15+,16?,17?,18-,19-,20-/m11/s1
InChIKeyBPFPHXSYIKDEGT-JLNDNHFESA-N
MW900.96 g/mol
LogP-4.92
Rot. Bonds21

About 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one

1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one (PubChem CID 157419395) has the molecular formula C40H68O22 and a molecular weight of 900.96 g/mol. Its IUPAC name is 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one.

Molecular Properties

Compound Name1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one
PubChem CID157419395
Molecular FormulaC40H68O22
Molecular Weight900.96 g/mol
Exact Mass900.42
IUPAC Name1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one
SMILESC#CCCCCC(=O)CCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.CCCCCCC(=O)CCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H36O11.C20H32O11/c2*1-2-3-4-5-6-10(22)7-8-11-13(23)15(25)17(27)19(29-11)31-20-18(28)16(26)14(24)12(9-21)30-20/h11-21,23-28H,2-9H2,1H3;1,11-21,23-28H,3-9H2/t2*11?,12?,13-,14-,15+,16?,17?,18-,19-,20-/m11/s1
InChIKeyBPFPHXSYIKDEGT-JLNDNHFESA-N
XLogP-4.92
TPSA372.74 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.96
LogP ≤ 5-4.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one?
The IUPAC name of 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one (CID 157419395) is 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one.
What is the SMILES notation for 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one?
The canonical SMILES for 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one is C#CCCCCC(=O)CCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.CCCCCCC(=O)CCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one?
The InChIKey is BPFPHXSYIKDEGT-JLNDNHFESA-N. The full InChI is InChI=1S/C20H36O11.C20H32O11/c2*1-2-3-4-5-6-10(22)7-8-11-13(23)15(25)17(27)19(29-11)31-20-18(28)16(26)14(24)12(9-21)30-20/h11-21,23-28H,2-9H2,1H3;1,11-21,23-28H,3-9H2/t2*11?,12?,13-,14-,15+,16?,17?,18-,19-,20-/m11/s1.
What are the key properties of 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one?
1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one has a molecular weight of 900.96 g/mol, XLogP of -4.92, 21 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]nonan-3-one;1-[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]non-8-yn-3-one is sourced from PubChem (CID 157419395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).