[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate

C27H48O9 — CID 162853204

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
SMILESC[C@@H]1O[C@@H](OC(=O)[C@@H]2[C@H](CCCCCCCCCCCCC[C@@H](C)O)OC(=O)[C@@H]2C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H48O9/c1-17(28)15-13-11-9-7-5-4-6-8-10-12-14-16-20-21(18(2)25(32)35-20)26(33)36-27-24(31)23(30)22(29)19(3)34-27/h17-24,27-31H,4-16H2,1-3H3/t17-,18-,19+,20+,21+,22+,23-,24-,27+/m1/s1
InChIKeyWVLTWEKHRUPRDD-VSQDNUNFSA-N
MW516.67 g/mol
LogP2.99
Rot. Bonds16

About [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate (PubChem CID 162853204) has the molecular formula C27H48O9 and a molecular weight of 516.67 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
PubChem CID162853204
Molecular FormulaC27H48O9
Molecular Weight516.67 g/mol
Exact Mass516.33
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
SMILESC[C@@H]1O[C@@H](OC(=O)[C@@H]2[C@H](CCCCCCCCCCCCC[C@@H](C)O)OC(=O)[C@@H]2C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H48O9/c1-17(28)15-13-11-9-7-5-4-6-8-10-12-14-16-20-21(18(2)25(32)35-20)26(33)36-27-24(31)23(30)22(29)19(3)34-27/h17-24,27-31H,4-16H2,1-3H3/t17-,18-,19+,20+,21+,22+,23-,24-,27+/m1/s1
InChIKeyWVLTWEKHRUPRDD-VSQDNUNFSA-N
XLogP2.99
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate (CID 162853204) is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate is C[C@@H]1O[C@@H](OC(=O)[C@@H]2[C@H](CCCCCCCCCCCCC[C@@H](C)O)OC(=O)[C@@H]2C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate?
The InChIKey is WVLTWEKHRUPRDD-VSQDNUNFSA-N. The full InChI is InChI=1S/C27H48O9/c1-17(28)15-13-11-9-7-5-4-6-8-10-12-14-16-20-21(18(2)25(32)35-20)26(33)36-27-24(31)23(30)22(29)19(3)34-27/h17-24,27-31H,4-16H2,1-3H3/t17-,18-,19+,20+,21+,22+,23-,24-,27+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate?
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate has a molecular weight of 516.67 g/mol, XLogP of 2.99, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-2-[(14R)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 162853204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).