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

C30H44O4 — CID 162925790

IUPAC3-[(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
SMILESC=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC=C(C)C(=O)O5)CC[C@@]24C)C[C@@]13CCC(=O)O
InChIInChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,24-,27+,28-,29-,30-/m0/s1
InChIKeyRRSQKAFYPICCAZ-ONFXJKIZSA-N
MW468.68 g/mol
LogP6.94
Rot. Bonds6

About 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

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 (PubChem CID 162925790) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID162925790
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name3-[(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
SMILESC=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC=C(C)C(=O)O5)CC[C@@]24C)C[C@@]13CCC(=O)O
InChIInChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,24-,27+,28-,29-,30-/m0/s1
InChIKeyRRSQKAFYPICCAZ-ONFXJKIZSA-N
XLogP6.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 163049105
3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-1-acetyloxy-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 118713839
3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 163032043
3-[(1S,4R,8S,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 146160184
(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
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
3-[12-(1-hydroxypropan-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162871924
[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162932878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC=C(C)C(=O)O5)CC[C@@]24C)C[C@@]13CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is RRSQKAFYPICCAZ-ONFXJKIZSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23+,24-,27+,28-,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.68 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162925790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).