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

C45H84O11 — CID 139207776

IUPAC(2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC(=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/C45H84O11/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-39(47)55-37(35-54-45-42(50)40(48)41(49)43(56-45)44(51)52)34-53-38(46)32-28-24-21-20-23-27-31-36(3)30-26-22-11-9-7-5-2/h36-37,40-43,45,48-50H,4-35H2,1-3H3,(H,51,52)/t36-,37+,40-,41-,42+,43-,45-/m0/s1
InChIKeyGTQHUJVSZUDBBM-ASILJYLZSA-N
MW801.16 g/mol
LogP9.73
Rot. Bonds38

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

(2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 139207776) has the molecular formula C45H84O11 and a molecular weight of 801.16 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID139207776
Molecular FormulaC45H84O11
Molecular Weight801.16 g/mol
Exact Mass800.60
IUPAC Name(2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC(=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/C45H84O11/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-39(47)55-37(35-54-45-42(50)40(48)41(49)43(56-45)44(51)52)34-53-38(46)32-28-24-21-20-23-27-31-36(3)30-26-22-11-9-7-5-2/h36-37,40-43,45,48-50H,4-35H2,1-3H3,(H,51,52)/t36-,37+,40-,41-,42+,43-,45-/m0/s1
InChIKeyGTQHUJVSZUDBBM-ASILJYLZSA-N
XLogP9.73
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.16
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 139207776) is (2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-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-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCC(=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-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GTQHUJVSZUDBBM-ASILJYLZSA-N. The full InChI is InChI=1S/C45H84O11/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-39(47)55-37(35-54-45-42(50)40(48)41(49)43(56-45)44(51)52)34-53-38(46)32-28-24-21-20-23-27-31-36(3)30-26-22-11-9-7-5-2/h36-37,40-43,45,48-50H,4-35H2,1-3H3,(H,51,52)/t36-,37+,40-,41-,42+,43-,45-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[(2S)-2-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 801.16 g/mol, XLogP of 9.73, 38 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-heptadecanoyloxy-3-[(10S)-10-methyloctadecanoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 139207776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).