(2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid

C19H32O7S — CID 132967549

IUPAC(2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@@H](SC[C@@H](O)C(=O)O)C(=O)O1
InChIInChI=1S/C19H32O7S/c1-13-9-7-5-3-2-4-6-8-10-14(20)15(21)11-17(19(25)26-13)27-12-16(22)18(23)24/h13-14,16-17,20,22H,2-12H2,1H3,(H,23,24)/t13-,14+,16-,17-/m1/s1
InChIKeyKQOUUXPIBXWEMV-YALNPMBYSA-N
MW404.53 g/mol
LogP2.31
Rot. Bonds4

About (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid

(2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid (PubChem CID 132967549) has the molecular formula C19H32O7S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid
PubChem CID132967549
Molecular FormulaC19H32O7S
Molecular Weight404.53 g/mol
Exact Mass404.19
IUPAC Name(2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@@H](SC[C@@H](O)C(=O)O)C(=O)O1
InChIInChI=1S/C19H32O7S/c1-13-9-7-5-3-2-4-6-8-10-14(20)15(21)11-17(19(25)26-13)27-12-16(22)18(23)24/h13-14,16-17,20,22H,2-12H2,1H3,(H,23,24)/t13-,14+,16-,17-/m1/s1
InChIKeyKQOUUXPIBXWEMV-YALNPMBYSA-N
XLogP2.31
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid (CID 132967549) is (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid is C[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@@H](SC[C@@H](O)C(=O)O)C(=O)O1.
What is the InChIKey of (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid?
The InChIKey is KQOUUXPIBXWEMV-YALNPMBYSA-N. The full InChI is InChI=1S/C19H32O7S/c1-13-9-7-5-3-2-4-6-8-10-14(20)15(21)11-17(19(25)26-13)27-12-16(22)18(23)24/h13-14,16-17,20,22H,2-12H2,1H3,(H,23,24)/t13-,14+,16-,17-/m1/s1.
What are the key properties of (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid?
(2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid has a molecular weight of 404.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 132967549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).