3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

C30H46O6 — CID 163177515

IUPAC3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESCC1=CCC(C(C)C2CCC3(C)C4C(O)CC(C(C)(C)O)C5(CCC(=O)O)CC45CCC23C)OC1=O
InChIInChI=1S/C30H46O6/c1-17-7-8-21(36-25(17)34)18(2)19-9-11-28(6)24-20(31)15-22(26(3,4)35)29(12-10-23(32)33)16-30(24,29)14-13-27(19,28)5/h7,18-22,24,31,35H,8-16H2,1-6H3,(H,32,33)
InChIKeyXVVIALHUFUMZHK-UHFFFAOYSA-N
MW502.69 g/mol
LogP5.11
Rot. Bonds6

About 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (PubChem CID 163177515) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid.

Molecular Properties

Compound Name3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID163177515
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESCC1=CCC(C(C)C2CCC3(C)C4C(O)CC(C(C)(C)O)C5(CCC(=O)O)CC45CCC23C)OC1=O
InChIInChI=1S/C30H46O6/c1-17-7-8-21(36-25(17)34)18(2)19-9-11-28(6)24-20(31)15-22(26(3,4)35)29(12-10-23(32)33)16-30(24,29)14-13-27(19,28)5/h7,18-22,24,31,35H,8-16H2,1-6H3,(H,32,33)
InChIKeyXVVIALHUFUMZHK-UHFFFAOYSA-N
XLogP5.11
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid with MolForge

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Related Compounds

3-[(1S,4R,5R,8S,9S,12S,13S)-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162925790
3-[(1S,4R,5R,8S,9S,12S,13R)-12-ethenyl-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 54585242
8-(2-hydroxypropan-2-yl)-3a,10b-dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]spiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,5'-oxolane]-2'-one
CID 75109000
methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 155552686
methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 24898464
(1S,3R,6S,8R,11S,12S,16R)-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 6325038
[(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate
CID 45277024
(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
CID 162903583
3-[(1S,4R,5R,8S,9S,12R,13R)-12-[(2R)-1,2-dihydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162995297
(1R,5R,6R,9R,13S,15S)-5,9,14,14-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-17-one
CID 162651005
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid
CID 6479499
3-[(1S,3R,11S,15R)-11,15-dimethyl-5-methylidene-14-(6-methyl-7-oxohept-5-en-2-yl)-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid
CID 146158428

Frequently Asked Questions

What is the IUPAC name of 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The IUPAC name of 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (CID 163177515) is 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid.
What is the SMILES notation for 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The canonical SMILES for 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is CC1=CCC(C(C)C2CCC3(C)C4C(O)CC(C(C)(C)O)C5(CCC(=O)O)CC45CCC23C)OC1=O.
What is the InChIKey of 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The InChIKey is XVVIALHUFUMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-17-7-8-21(36-25(17)34)18(2)19-9-11-28(6)24-20(31)15-22(26(3,4)35)29(12-10-23(32)33)16-30(24,29)14-13-27(19,28)5/h7,18-22,24,31,35H,8-16H2,1-6H3,(H,32,33).
What are the key properties of 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid has a molecular weight of 502.69 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is sourced from PubChem (CID 163177515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).