(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C44H82O11 — CID 171119216

IUPAC(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C44H82O11/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(46)54-36(34-53-44-41(49)39(47)40(48)42(55-44)43(50)51)33-52-37(45)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-42,44,47-49H,4-34H2,1-3H3,(H,50,51)/t35-,36+,39-,40-,41+,42-,44-/m0/s1
InChIKeyNLPJYNZQKGQLQQ-WKRXNOEGSA-N
MW787.13 g/mol
LogP9.34
Rot. Bonds37

About (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171119216) has the molecular formula C44H82O11 and a molecular weight of 787.13 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171119216
Molecular FormulaC44H82O11
Molecular Weight787.13 g/mol
Exact Mass786.59
IUPAC Name(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C44H82O11/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(46)54-36(34-53-44-41(49)39(47)40(48)42(55-44)43(50)51)33-52-37(45)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-42,44,47-49H,4-34H2,1-3H3,(H,50,51)/t35-,36+,39-,40-,41+,42-,44-/m0/s1
InChIKeyNLPJYNZQKGQLQQ-WKRXNOEGSA-N
XLogP9.34
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.13
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171119216) is (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is NLPJYNZQKGQLQQ-WKRXNOEGSA-N. The full InChI is InChI=1S/C44H82O11/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(46)54-36(34-53-44-41(49)39(47)40(48)42(55-44)43(50)51)33-52-37(45)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-42,44,47-49H,4-34H2,1-3H3,(H,50,51)/t35-,36+,39-,40-,41+,42-,44-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 787.13 g/mol, XLogP of 9.34, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171119216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).