3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

C30H50O3 — CID 162871925

IUPAC3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]([C@H](C)CO)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C
InChIInChI=1S/C30H50O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21-25,31H,7,9-19H2,1-6H3,(H,32,33)/t21-,22-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyCCJHTXOMRCMCKF-IAWHQMGRSA-N
MW458.73 g/mol
LogP7.48
Rot. Bonds9

About 3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (PubChem CID 162871925) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-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,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID162871925
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]([C@H](C)CO)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C
InChIInChI=1S/C30H50O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21-25,31H,7,9-19H2,1-6H3,(H,32,33)/t21-,22-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyCCJHTXOMRCMCKF-IAWHQMGRSA-N
XLogP7.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-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,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid (CID 162871925) is 3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-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,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-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,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]([C@H](C)CO)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C.
What is the InChIKey of 3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
The InChIKey is CCJHTXOMRCMCKF-IAWHQMGRSA-N. The full InChI is InChI=1S/C30H50O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21-25,31H,7,9-19H2,1-6H3,(H,32,33)/t21-,22-,23-,24+,25+,27-,28+,29-,30+/m1/s1.
What are the key properties of 3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid?
3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid has a molecular weight of 458.73 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,5R,8S,9S,12S,13R)-12-[(2S)-1-hydroxypropan-2-yl]-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid is sourced from PubChem (CID 162871925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).