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

C33H58O14 — CID 139583677

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,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](C)[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/C33H58O14/c1-18(43-32-29(40)27(38)25(36)22(17-34)46-32)15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(41)45-21)31(42)47-33-28(39)26(37)24(35)20(3)44-33/h18-29,32-40H,4-17H2,1-3H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,32-,33+/m1/s1
InChIKeyDNKGXUZPTUSIQT-JETRDBANSA-N
MW678.81 g/mol
LogP0.81
Rot. Bonds19

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

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate (PubChem CID 139583677) has the molecular formula C33H58O14 and a molecular weight of 678.81 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
PubChem CID139583677
Molecular FormulaC33H58O14
Molecular Weight678.81 g/mol
Exact Mass678.38
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,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](C)[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/C33H58O14/c1-18(43-32-29(40)27(38)25(36)22(17-34)46-32)15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(41)45-21)31(42)47-33-28(39)26(37)24(35)20(3)44-33/h18-29,32-40H,4-17H2,1-3H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,32-,33+/m1/s1
InChIKeyDNKGXUZPTUSIQT-JETRDBANSA-N
XLogP0.81
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 50.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate (CID 139583677) is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,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](C)[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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
The InChIKey is DNKGXUZPTUSIQT-JETRDBANSA-N. The full InChI is InChI=1S/C33H58O14/c1-18(43-32-29(40)27(38)25(36)22(17-34)46-32)15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(41)45-21)31(42)47-33-28(39)26(37)24(35)20(3)44-33/h18-29,32-40H,4-17H2,1-3H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,32-,33+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate?
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate has a molecular weight of 678.81 g/mol, XLogP of 0.81, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate is sourced from PubChem (CID 139583677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).