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

C33H58O15 — CID 139586068

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
SMILESC[C@@H](CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3/t18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32+,33-/m0/s1
InChIKeyRJAHGHJUHVHAQR-HQUFRHIYSA-N
MW694.81 g/mol
LogP-0.22
Rot. Bonds20

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate (PubChem CID 139586068) has the molecular formula C33H58O15 and a molecular weight of 694.81 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
PubChem CID139586068
Molecular FormulaC33H58O15
Molecular Weight694.81 g/mol
Exact Mass694.38
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
SMILESC[C@@H](CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3/t18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32+,33-/m0/s1
InChIKeyRJAHGHJUHVHAQR-HQUFRHIYSA-N
XLogP-0.22
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate (CID 139586068) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate is C[C@@H](CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The InChIKey is RJAHGHJUHVHAQR-HQUFRHIYSA-N. The full InChI is InChI=1S/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3/t18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32+,33-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate has a molecular weight of 694.81 g/mol, XLogP of -0.22, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate is sourced from PubChem (CID 139586068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).