[(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate

C37H68O10 — CID 44559075

IUPAC[(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate
SMILESCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H](O)CCCC[C@H](O)CCCCC[C@H](CC1=C[C@@](C)(O)OC1=O)OC(C)=O
InChIInChI=1S/C37H68O10/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34(42)24-25-35(43)33(41)23-18-17-20-30(39)19-14-13-15-21-31(46-28(2)38)26-29-27-37(3,45)47-36(29)44/h27,30-35,39-43,45H,4-26H2,1-3H3/t30-,31-,32-,33-,34-,35-,37+/m1/s1
InChIKeyRYVPSJUBBPSMMM-VFHXHHDVSA-N
MW672.94 g/mol
LogP5.91
Rot. Bonds30

About [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate

[(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate (PubChem CID 44559075) has the molecular formula C37H68O10 and a molecular weight of 672.94 g/mol. Its IUPAC name is [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate
PubChem CID44559075
Molecular FormulaC37H68O10
Molecular Weight672.94 g/mol
Exact Mass672.48
IUPAC Name[(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate
SMILESCCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H](O)CCCC[C@H](O)CCCCC[C@H](CC1=C[C@@](C)(O)OC1=O)OC(C)=O
InChIInChI=1S/C37H68O10/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34(42)24-25-35(43)33(41)23-18-17-20-30(39)19-14-13-15-21-31(46-28(2)38)26-29-27-37(3,45)47-36(29)44/h27,30-35,39-43,45H,4-26H2,1-3H3/t30-,31-,32-,33-,34-,35-,37+/m1/s1
InChIKeyRYVPSJUBBPSMMM-VFHXHHDVSA-N
XLogP5.91
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate?
The IUPAC name of [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate (CID 44559075) is [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate.
What is the SMILES notation for [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate?
The canonical SMILES for [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate is CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H](O)CCCC[C@H](O)CCCCC[C@H](CC1=C[C@@](C)(O)OC1=O)OC(C)=O.
What is the InChIKey of [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate?
The InChIKey is RYVPSJUBBPSMMM-VFHXHHDVSA-N. The full InChI is InChI=1S/C37H68O10/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34(42)24-25-35(43)33(41)23-18-17-20-30(39)19-14-13-15-21-31(46-28(2)38)26-29-27-37(3,45)47-36(29)44/h27,30-35,39-43,45H,4-26H2,1-3H3/t30-,31-,32-,33-,34-,35-,37+/m1/s1.
What are the key properties of [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate?
[(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate has a molecular weight of 672.94 g/mol, XLogP of 5.91, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8R,13R,14R,17R,18R)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate is sourced from PubChem (CID 44559075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).