(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid

C22H30O7 — CID 124921882

IUPAC(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@]23C(=O)O[C@]4(CC[C@@]2(O)C1)[C@H]3CC[C@]1(C)[C@H](C(=O)O)CC[C@@H]14
InChIInChI=1S/C22H30O7/c1-12(23)28-13-5-8-21-16-6-7-19(2)14(17(24)25)3-4-15(19)22(16,29-18(21)26)10-9-20(21,27)11-13/h13-16,27H,3-11H2,1-2H3,(H,24,25)/t13-,14+,15+,16+,19-,20-,21+,22+/m1/s1
InChIKeyLHUPEQRPYAACKK-IIVCUQBRSA-N
MW406.48 g/mol
LogP2.44
Rot. Bonds2

About (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid

(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid (PubChem CID 124921882) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
PubChem CID124921882
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@]23C(=O)O[C@]4(CC[C@@]2(O)C1)[C@H]3CC[C@]1(C)[C@H](C(=O)O)CC[C@@H]14
InChIInChI=1S/C22H30O7/c1-12(23)28-13-5-8-21-16-6-7-19(2)14(17(24)25)3-4-15(19)22(16,29-18(21)26)10-9-20(21,27)11-13/h13-16,27H,3-11H2,1-2H3,(H,24,25)/t13-,14+,15+,16+,19-,20-,21+,22+/m1/s1
InChIKeyLHUPEQRPYAACKK-IIVCUQBRSA-N
XLogP2.44
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid with MolForge

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Related Compounds

(6R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
CID 45044754
[2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
CID 125032115
ethyl (1S,2S,5S,6R,9S,10S,13R,15S)-15-acetyloxy-13-hydroxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate
CID 124922423
[(1R,2S,5R,6R,9S,10S,13R,15S,18R)-13,18-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 124920502
[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 5073665
[(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
CID 67819609
[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
CID 58114872
[(1S,2S,5S,6R,9S,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 125031332
[(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 45044421
(1R,2S,5S,6R,9S,10S,13R,18R)-13-hydroxy-6-(2-hydroxyacetyl)-18-methoxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-one
CID 124911206
[(1S,2R,5S,6R,9S,10R,13R,15R)-6,10-dimethyl-5-[(1S)-1-[(2S,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 125031945
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid?
The IUPAC name of (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid (CID 124921882) is (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid?
The canonical SMILES for (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid is CC(=O)O[C@@H]1CC[C@]23C(=O)O[C@]4(CC[C@@]2(O)C1)[C@H]3CC[C@]1(C)[C@H](C(=O)O)CC[C@@H]14.
What is the InChIKey of (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid?
The InChIKey is LHUPEQRPYAACKK-IIVCUQBRSA-N. The full InChI is InChI=1S/C22H30O7/c1-12(23)28-13-5-8-21-16-6-7-19(2)14(17(24)25)3-4-15(19)22(16,29-18(21)26)10-9-20(21,27)11-13/h13-16,27H,3-11H2,1-2H3,(H,24,25)/t13-,14+,15+,16+,19-,20-,21+,22+/m1/s1.
What are the key properties of (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid?
(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid is sourced from PubChem (CID 124921882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).