[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate

C24H36O8 — CID 59941484

IUPAC[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate
SMILESCCC(=O)OC1C(=O)[C@]2(C)C(O)CC3OCC3(O)C2C(C)C2(O)CC(O)C(C)=C1C2(C)C
InChIInChI=1S/C24H36O8/c1-7-16(27)32-18-17-11(2)13(25)9-24(30,21(17,4)5)12(3)19-22(6,20(18)28)14(26)8-15-23(19,29)10-31-15/h12-15,18-19,25-26,29-30H,7-10H2,1-6H3/t12?,13?,14?,15?,18?,19?,22-,23?,24?/m1/s1
InChIKeyRFMKXJDSYJQXJQ-AHIFSEJXSA-N
MW452.54 g/mol
LogP0.88
Rot. Bonds2

About [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate

[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate (PubChem CID 59941484) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate.

Molecular Properties

Compound Name[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate
PubChem CID59941484
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate
SMILESCCC(=O)OC1C(=O)[C@]2(C)C(O)CC3OCC3(O)C2C(C)C2(O)CC(O)C(C)=C1C2(C)C
InChIInChI=1S/C24H36O8/c1-7-16(27)32-18-17-11(2)13(25)9-24(30,21(17,4)5)12(3)19-22(6,20(18)28)14(26)8-15-23(19,29)10-31-15/h12-15,18-19,25-26,29-30H,7-10H2,1-6H3/t12?,13?,14?,15?,18?,19?,22-,23?,24?/m1/s1
InChIKeyRFMKXJDSYJQXJQ-AHIFSEJXSA-N
XLogP0.88
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate with MolForge

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Related Compounds

actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium
CID 157410241
actinium;(4S,10S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159435785
actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159271603
actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59077046
(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 147871592
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
[(2S,7R,10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 59971277
(1R,2S,4R,7R,9S,10S,12R,15S)-1,15-dihydroxy-9-methoxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(1R,2S,4R,7R,9S,10S,12R,15S)-1,9,15-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159866328
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
CID 59046361
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-phenylbutanoate
CID 20673501
[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 161152748
[(1R,2S,3S,4R,7R,9S,10R,11R,12R,15S)-12-acetyloxy-1,11-dihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 157183708

Frequently Asked Questions

What is the IUPAC name of [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate?
The IUPAC name of [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate (CID 59941484) is [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate.
What is the SMILES notation for [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate?
The canonical SMILES for [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate is CCC(=O)OC1C(=O)[C@]2(C)C(O)CC3OCC3(O)C2C(C)C2(O)CC(O)C(C)=C1C2(C)C.
What is the InChIKey of [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate?
The InChIKey is RFMKXJDSYJQXJQ-AHIFSEJXSA-N. The full InChI is InChI=1S/C24H36O8/c1-7-16(27)32-18-17-11(2)13(25)9-24(30,21(17,4)5)12(3)19-22(6,20(18)28)14(26)8-15-23(19,29)10-31-15/h12-15,18-19,25-26,29-30H,7-10H2,1-6H3/t12?,13?,14?,15?,18?,19?,22-,23?,24?/m1/s1.
What are the key properties of [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate?
[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate has a molecular weight of 452.54 g/mol, XLogP of 0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate is sourced from PubChem (CID 59941484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).