3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid

C24H32O5 — CID 18600756

IUPAC3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3[C@@H]4CC[C@@H]4[C@@](O)(CCC(=O)O)[C@@]3(C)C[C@H]3O[C@]312
InChIInChI=1S/C24H32O5/c1-21-9-7-14(25)11-13(21)3-5-17-20-15-4-6-16(15)23(28,10-8-19(26)27)22(20,2)12-18-24(17,21)29-18/h11,15-18,20,28H,3-10,12H2,1-2H3,(H,26,27)/t15-,16+,17+,18-,20+,21+,22+,23+,24+/m1/s1
InChIKeyZDGFZVGOZRBMHB-XYQIITKLSA-N
MW400.52 g/mol
LogP3.49
Rot. Bonds3

About 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid

3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid (PubChem CID 18600756) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid
PubChem CID18600756
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3[C@@H]4CC[C@@H]4[C@@](O)(CCC(=O)O)[C@@]3(C)C[C@H]3O[C@]312
InChIInChI=1S/C24H32O5/c1-21-9-7-14(25)11-13(21)3-5-17-20-15-4-6-16(15)23(28,10-8-19(26)27)22(20,2)12-18-24(17,21)29-18/h11,15-18,20,28H,3-10,12H2,1-2H3,(H,26,27)/t15-,16+,17+,18-,20+,21+,22+,23+,24+/m1/s1
InChIKeyZDGFZVGOZRBMHB-XYQIITKLSA-N
XLogP3.49
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid with MolForge

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Related Compounds

(1R,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-propyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 172697707
3-[(1R,2S,14R,15S,17R)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 18600762
3-[(2S,14S,15S)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 90755275
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
[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid
CID 68776337
[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate
CID 11969448
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 173371179
potassium 3-(14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl)propanoate
CID 23671921
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate
CID 46781471

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid?
The IUPAC name of 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid (CID 18600756) is 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid?
The canonical SMILES for 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3[C@@H]4CC[C@@H]4[C@@](O)(CCC(=O)O)[C@@]3(C)C[C@H]3O[C@]312.
What is the InChIKey of 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid?
The InChIKey is ZDGFZVGOZRBMHB-XYQIITKLSA-N. The full InChI is InChI=1S/C24H32O5/c1-21-9-7-14(25)11-13(21)3-5-17-20-15-4-6-16(15)23(28,10-8-19(26)27)22(20,2)12-18-24(17,21)29-18/h11,15-18,20,28H,3-10,12H2,1-2H3,(H,26,27)/t15-,16+,17+,18-,20+,21+,22+,23+,24+/m1/s1.
What are the key properties of 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid?
3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid has a molecular weight of 400.52 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid is sourced from PubChem (CID 18600756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).