3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid

C23H30O5 — CID 87985588

IUPAC3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid
SMILESC[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)C5OC5[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)O
InChIInChI=1S/C23H30O5/c1-21-6-3-14-18(13(21)4-7-23(21,27)8-5-17(25)26)12-9-11(12)15-10-16(24)19-20(28-19)22(14,15)2/h10-14,18-20,27H,3-9H2,1-2H3,(H,25,26)/t11-,12+,13+,14+,18+,19?,20?,21+,22-,23-/m1/s1
InChIKeyJOUFOSOYKNDENT-BFVUBPLXSA-N
MW386.49 g/mol
LogP2.96
Rot. Bonds3

About 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid

3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid (PubChem CID 87985588) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid
PubChem CID87985588
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid
SMILESC[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)C5OC5[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)O
InChIInChI=1S/C23H30O5/c1-21-6-3-14-18(13(21)4-7-23(21,27)8-5-17(25)26)12-9-11(12)15-10-16(24)19-20(28-19)22(14,15)2/h10-14,18-20,27H,3-9H2,1-2H3,(H,25,26)/t11-,12+,13+,14+,18+,19?,20?,21+,22-,23-/m1/s1
InChIKeyJOUFOSOYKNDENT-BFVUBPLXSA-N
XLogP2.96
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid with MolForge

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Related Compounds

potassium 3-[(2R,4R,10R,14S,15R)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]propanoate
CID 70480777
potassium;3-[(1R,2S,8R,10S,11S,12S,15R,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoic acid;sulfane
CID 169424730
3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70617841
3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 88825647
3-[(8R,9R,10R,13S,14S)-7-acetylsulfanyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 91219053
3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70406960
3-[(7R,8R,9S,10R,13S,14S,17R)-7-(3-chloropropyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70517961
methyl 3-[(1R,2S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoate;sulfane
CID 169431014
3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70617924
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid
CID 70479014

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid?
The IUPAC name of 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid (CID 87985588) is 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid?
The canonical SMILES for 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid is C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)C5OC5[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)O.
What is the InChIKey of 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid?
The InChIKey is JOUFOSOYKNDENT-BFVUBPLXSA-N. The full InChI is InChI=1S/C23H30O5/c1-21-6-3-14-18(13(21)4-7-23(21,27)8-5-17(25)26)12-9-11(12)15-10-16(24)19-20(28-19)22(14,15)2/h10-14,18-20,27H,3-9H2,1-2H3,(H,25,26)/t11-,12+,13+,14+,18+,19?,20?,21+,22-,23-/m1/s1.
What are the key properties of 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid?
3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid has a molecular weight of 386.49 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid is sourced from PubChem (CID 87985588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).