[1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate

C38H46O12 — CID 10462346

IUPAC[1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate
SMILESC=C1C(OCc2ccccc2)C(O)C(=O)C(C)(C)C2OC2C(C)C(=O)C2(OC(C)=O)C(C1OCc1ccccc1)C(OC(C)=O)C(C)(O)C2O
InChIInChI=1S/C38H46O12/c1-20-28(46-18-24-14-10-8-11-15-24)26-33(48-22(3)39)37(7,45)35(44)38(26,50-23(4)40)31(42)21(2)30-34(49-30)36(5,6)32(43)27(41)29(20)47-19-25-16-12-9-13-17-25/h8-17,21,26-30,33-35,41,44-45H,1,18-19H2,2-7H3
InChIKeyFEKAPMDOQUSNJG-UHFFFAOYSA-N
MW694.77 g/mol
LogP2.63
Rot. Bonds8

About [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate

[1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate (PubChem CID 10462346) has the molecular formula C38H46O12 and a molecular weight of 694.77 g/mol. Its IUPAC name is [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate
PubChem CID10462346
Molecular FormulaC38H46O12
Molecular Weight694.77 g/mol
Exact Mass694.30
IUPAC Name[1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate
SMILESC=C1C(OCc2ccccc2)C(O)C(=O)C(C)(C)C2OC2C(C)C(=O)C2(OC(C)=O)C(C1OCc1ccccc1)C(OC(C)=O)C(C)(O)C2O
InChIInChI=1S/C38H46O12/c1-20-28(46-18-24-14-10-8-11-15-24)26-33(48-22(3)39)37(7,45)35(44)38(26,50-23(4)40)31(42)21(2)30-34(49-30)36(5,6)32(43)27(41)29(20)47-19-25-16-12-9-13-17-25/h8-17,21,26-30,33-35,41,44-45H,1,18-19H2,2-7H3
InChIKeyFEKAPMDOQUSNJG-UHFFFAOYSA-N
XLogP2.63
TPSA178.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate with MolForge

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Related Compounds

(1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-12-tricyclo[11.3.0.04,6]hexadecanyl) benzoate
CID 162847408
[(1S,3R,4S,6S,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032434
[(1R,3S,4R,6R,8R,9S,10R,12R,13R,14R,15S)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032435
[(1S,3R,4S,6R,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032439
[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,11,13-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-phenylmethoxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] acetate
CID 164621013
[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
CID 131875473
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
(1,8,10,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl) 2-methylpropanoate
CID 163019029
[(1S,3S,4R,6S,8R,9R,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-8-(1-pyridin-3-ylethenoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 162832264
[(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate
CID 58231566

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate?
The IUPAC name of [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate (CID 10462346) is [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate.
What is the SMILES notation for [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate?
The canonical SMILES for [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate is C=C1C(OCc2ccccc2)C(O)C(=O)C(C)(C)C2OC2C(C)C(=O)C2(OC(C)=O)C(C1OCc1ccccc1)C(OC(C)=O)C(C)(O)C2O.
What is the InChIKey of [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate?
The InChIKey is FEKAPMDOQUSNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O12/c1-20-28(46-18-24-14-10-8-11-15-24)26-33(48-22(3)39)37(7,45)35(44)38(26,50-23(4)40)31(42)21(2)30-34(49-30)36(5,6)32(43)27(41)29(20)47-19-25-16-12-9-13-17-25/h8-17,21,26-30,33-35,41,44-45H,1,18-19H2,2-7H3.
What are the key properties of [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate?
[1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate has a molecular weight of 694.77 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-10,12-bis(phenylmethoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-14-yl] acetate is sourced from PubChem (CID 10462346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).