[3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

C26H38O9 — CID 163041809

IUPAC[3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
SMILESCCOCC1C(=O)C23CC1CC(OC(C)=O)C2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O
InChIInChI=1S/C26H38O9/c1-6-32-11-16-15-9-17(34-13(2)27)19-24-12-33-26(31,25(19,10-15)21(16)29)22(30)20(24)23(4,5)8-7-18(24)35-14(3)28/h15-20,22,30-31H,6-12H2,1-5H3
InChIKeyPZNIBXKWESNOBG-UHFFFAOYSA-N
MW494.58 g/mol
LogP1.61
Rot. Bonds5

About [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

[3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate (PubChem CID 163041809) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
PubChem CID163041809
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name[3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
SMILESCCOCC1C(=O)C23CC1CC(OC(C)=O)C2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O
InChIInChI=1S/C26H38O9/c1-6-32-11-16-15-9-17(34-13(2)27)19-24-12-33-26(31,25(19,10-15)21(16)29)22(30)20(24)23(4,5)8-7-18(24)35-14(3)28/h15-20,22,30-31H,6-12H2,1-5H3
InChIKeyPZNIBXKWESNOBG-UHFFFAOYSA-N
XLogP1.61
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate with MolForge

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Related Compounds

[(1R,2S,3R,5S,6S,8S,9S,10S,11R,15S)-3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 100937099
[(1S,2S,3S,5S,6R,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162994021
[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411
[(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 56673384
[(1S,2S,5R,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 70697976
[(1S,2S,5S,6R,8R,9S,10S,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 172653351
[(1S,2S,5S,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(hydroxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 162858173
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 20704706
[(1S,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 44585564
[(1R,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3-acetyloxy-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 102317170
(18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 162899599
[(1S,2S,5R,6S,8S,9S,10S,11R,12R,15R)-9,10,15-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 101223774

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate?
The IUPAC name of [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate (CID 163041809) is [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate.
What is the SMILES notation for [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate?
The canonical SMILES for [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate is CCOCC1C(=O)C23CC1CC(OC(C)=O)C2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate?
The InChIKey is PZNIBXKWESNOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O9/c1-6-32-11-16-15-9-17(34-13(2)27)19-24-12-33-26(31,25(19,10-15)21(16)29)22(30)20(24)23(4,5)8-7-18(24)35-14(3)28/h15-20,22,30-31H,6-12H2,1-5H3.
What are the key properties of [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate?
[3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate has a molecular weight of 494.58 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-(ethoxymethyl)-9,10-dihydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate is sourced from PubChem (CID 163041809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).