(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid

C27H46O10 — CID 101047257

IUPAC(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O
InChIInChI=1S/C27H46O10/c1-17(35-27-24(31)23(30)22(29)20(16-28)37-27)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(25(32)33)18(2)26(34)36-19/h17,19-24,27-31H,2-16H2,1H3,(H,32,33)/t17-,19-,20+,21-,22+,23-,24+,27+/m0/s1
InChIKeyBQMKIYAUBIGCRK-LDZXAOCSSA-N
MW530.66 g/mol
LogP2.45
Rot. Bonds18

About (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid

(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid (PubChem CID 101047257) has the molecular formula C27H46O10 and a molecular weight of 530.66 g/mol. Its IUPAC name is (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
PubChem CID101047257
Molecular FormulaC27H46O10
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Name(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O
InChIInChI=1S/C27H46O10/c1-17(35-27-24(31)23(30)22(29)20(16-28)37-27)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(25(32)33)18(2)26(34)36-19/h17,19-24,27-31H,2-16H2,1H3,(H,32,33)/t17-,19-,20+,21-,22+,23-,24+,27+/m0/s1
InChIKeyBQMKIYAUBIGCRK-LDZXAOCSSA-N
XLogP2.45
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid (CID 101047257) is (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid is C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?
The InChIKey is BQMKIYAUBIGCRK-LDZXAOCSSA-N. The full InChI is InChI=1S/C27H46O10/c1-17(35-27-24(31)23(30)22(29)20(16-28)37-27)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(25(32)33)18(2)26(34)36-19/h17,19-24,27-31H,2-16H2,1H3,(H,32,33)/t17-,19-,20+,21-,22+,23-,24+,27+/m0/s1.
What are the key properties of (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?
(2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid has a molecular weight of 530.66 g/mol, XLogP of 2.45, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-methylidene-5-oxo-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 101047257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).