4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid

C23H26O6 — CID 57081273

IUPAC4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(C(=O)C(O)CC(=O)O)[C@@]3(C)C[C@@H]3O[C@@]312
InChIInChI=1S/C23H26O6/c1-21-11-18-23(29-18)15(4-3-12-9-13(24)7-8-22(12,23)2)14(21)5-6-16(21)20(28)17(25)10-19(26)27/h6-9,14-15,17-18,25H,3-5,10-11H2,1-2H3,(H,26,27)/t14-,15-,17?,18-,21-,22-,23+/m0/s1
InChIKeyVWXUXLVFEVLLOJ-YKVRHCJCSA-N
MW398.46 g/mol
LogP2.37
Rot. Bonds4

About 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid

4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid (PubChem CID 57081273) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid
PubChem CID57081273
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(C(=O)C(O)CC(=O)O)[C@@]3(C)C[C@@H]3O[C@@]312
InChIInChI=1S/C23H26O6/c1-21-11-18-23(29-18)15(4-3-12-9-13(24)7-8-22(12,23)2)14(21)5-6-16(21)20(28)17(25)10-19(26)27/h6-9,14-15,17-18,25H,3-5,10-11H2,1-2H3,(H,26,27)/t14-,15-,17?,18-,21-,22-,23+/m0/s1
InChIKeyVWXUXLVFEVLLOJ-YKVRHCJCSA-N
XLogP2.37
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

3-hydroxy-4-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-4-oxobutanoic acid
CID 87914470
(1S,2S,10R,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-5,14-dione
CID 125033952
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
(2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 53486388
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561
S-(hydroxymethyl) (1S,3R,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carbothioate
CID 58653063
(8S,9R,10S,11S,13S,14S)-17-acetyl-9-bromo-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 139070574
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70580639
(8R,9R,10S,11S,13S,14R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124899178
2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoacetaldehyde
CID 101462843
[(2S,14R,15S,17S)-14-(fluoromethylsulfanylcarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] propanoate
CID 10343648

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid (CID 57081273) is 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC=C(C(=O)C(O)CC(=O)O)[C@@]3(C)C[C@@H]3O[C@@]312.
What is the InChIKey of 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is VWXUXLVFEVLLOJ-YKVRHCJCSA-N. The full InChI is InChI=1S/C23H26O6/c1-21-11-18-23(29-18)15(4-3-12-9-13(24)7-8-22(12,23)2)14(21)5-6-16(21)20(28)17(25)10-19(26)27/h6-9,14-15,17-18,25H,3-5,10-11H2,1-2H3,(H,26,27)/t14-,15-,17?,18-,21-,22-,23+/m0/s1.
What are the key properties of 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid?
4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,10S,11S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6,13-trien-14-yl]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 57081273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).