3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one

C37H68O9 — CID 44566775

IUPAC3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCC(O)CC2=CC(C)(O)OC2=O)O1
InChIInChI=1S/C37H68O9/c1-3-4-5-6-7-11-14-17-20-30(39)31(40)22-23-33(42)35-25-24-34(45-35)32(41)21-18-15-12-9-8-10-13-16-19-29(38)26-28-27-37(2,44)46-36(28)43/h27,29-35,38-42,44H,3-26H2,1-2H3/t29?,30-,31+,32+,33+,34+,35+,37?/m1/s1
InChIKeyUSIUGLRYYKXESD-ZAAOCBMESA-N
MW656.94 g/mol
LogP6.13
Rot. Bonds28

About 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one

3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one (PubChem CID 44566775) has the molecular formula C37H68O9 and a molecular weight of 656.94 g/mol. Its IUPAC name is 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one
PubChem CID44566775
Molecular FormulaC37H68O9
Molecular Weight656.94 g/mol
Exact Mass656.49
IUPAC Name3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCC(O)CC2=CC(C)(O)OC2=O)O1
InChIInChI=1S/C37H68O9/c1-3-4-5-6-7-11-14-17-20-30(39)31(40)22-23-33(42)35-25-24-34(45-35)32(41)21-18-15-12-9-8-10-13-16-19-29(38)26-28-27-37(2,44)46-36(28)43/h27,29-35,38-42,44H,3-26H2,1-2H3/t29?,30-,31+,32+,33+,34+,35+,37?/m1/s1
InChIKeyUSIUGLRYYKXESD-ZAAOCBMESA-N
XLogP6.13
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.94
LogP ≤ 56.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one?
The IUPAC name of 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one (CID 44566775) is 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one.
What is the SMILES notation for 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one?
The canonical SMILES for 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one is CCCCCCCCCC[C@@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCCCCCCCC(O)CC2=CC(C)(O)OC2=O)O1.
What is the InChIKey of 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one?
The InChIKey is USIUGLRYYKXESD-ZAAOCBMESA-N. The full InChI is InChI=1S/C37H68O9/c1-3-4-5-6-7-11-14-17-20-30(39)31(40)22-23-33(42)35-25-24-34(45-35)32(41)21-18-15-12-9-8-10-13-16-19-29(38)26-28-27-37(2,44)46-36(28)43/h27,29-35,38-42,44H,3-26H2,1-2H3/t29?,30-,31+,32+,33+,34+,35+,37?/m1/s1.
What are the key properties of 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one?
3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one has a molecular weight of 656.94 g/mol, XLogP of 6.13, 28 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one is sourced from PubChem (CID 44566775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).