[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate

C23H26O10 — CID 5318917

IUPAC[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate
SMILESCC12CC3OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC34CC1C4(COC(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C23H26O10/c1-21-8-14-23(32-17-16(26)15(25)12(9-24)30-19(17)31-14)7-13(21)22(23,20(28)33-21)10-29-18(27)11-5-3-2-4-6-11/h2-6,12-17,19,24-26H,7-10H2,1H3/t12-,13?,14?,15-,16+,17-,19?,21?,22?,23?/m1/s1
InChIKeyKEMSOUIGHYEWRY-PDQVMUKXSA-N
MW462.45 g/mol
LogP-0.47
Rot. Bonds4

About [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate

[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate (PubChem CID 5318917) has the molecular formula C23H26O10 and a molecular weight of 462.45 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate
PubChem CID5318917
Molecular FormulaC23H26O10
Molecular Weight462.45 g/mol
Exact Mass462.15
IUPAC Name[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate
SMILESCC12CC3OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC34CC1C4(COC(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C23H26O10/c1-21-8-14-23(32-17-16(26)15(25)12(9-24)30-19(17)31-14)7-13(21)22(23,20(28)33-21)10-29-18(27)11-5-3-2-4-6-11/h2-6,12-17,19,24-26H,7-10H2,1H3/t12-,13?,14?,15-,16+,17-,19?,21?,22?,23?/m1/s1
InChIKeyKEMSOUIGHYEWRY-PDQVMUKXSA-N
XLogP-0.47
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate?
The IUPAC name of [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate (CID 5318917) is [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate is CC12CC3OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC34CC1C4(COC(=O)c1ccccc1)C(=O)O2.
What is the InChIKey of [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate?
The InChIKey is KEMSOUIGHYEWRY-PDQVMUKXSA-N. The full InChI is InChI=1S/C23H26O10/c1-21-8-14-23(32-17-16(26)15(25)12(9-24)30-19(17)31-14)7-13(21)22(23,20(28)33-21)10-29-18(27)11-5-3-2-4-6-11/h2-6,12-17,19,24-26H,7-10H2,1H3/t12-,13?,14?,15-,16+,17-,19?,21?,22?,23?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate?
[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate has a molecular weight of 462.45 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate is sourced from PubChem (CID 5318917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).