[(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

C42H49NO13 — CID 162832264

IUPAC[(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
SMILESC=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@H](C)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)[C@H]2O[C@H]2C1(C)C)c1cccnc1
InChIInChI=1S/C42H49NO13/c1-21-19-42(56-28(8)47)31(32(21)51-25(5)44)33(52-26(6)45)22(2)34(53-27(7)46)36(55-40(49)29-15-12-11-13-16-29)39(50-24(4)30-17-14-18-43-20-30)41(9,10)38-35(54-38)23(3)37(42)48/h11-18,20-21,23,31-36,38-39H,2,4,19H2,1,3,5-10H3/t21-,23+,31-,32+,33+,34+,35-,36+,38-,39+,42+/m1/s1
InChIKeyYSXRUXRJPCVCLU-OVQXYBMJSA-N
MW775.85 g/mol
LogP4.98
Rot. Bonds9

About [(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

[(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 (PubChem CID 162832264) has the molecular formula C42H49NO13 and a molecular weight of 775.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162832264
Molecular FormulaC42H49NO13
Molecular Weight775.85 g/mol
Exact Mass775.32
IUPAC Name[(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
SMILESC=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@H](C)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)[C@H]2O[C@H]2C1(C)C)c1cccnc1
InChIInChI=1S/C42H49NO13/c1-21-19-42(56-28(8)47)31(32(21)51-25(5)44)33(52-26(6)45)22(2)34(53-27(7)46)36(55-40(49)29-15-12-11-13-16-29)39(50-24(4)30-17-14-18-43-20-30)41(9,10)38-35(54-38)23(3)37(42)48/h11-18,20-21,23,31-36,38-39H,2,4,19H2,1,3,5-10H3/t21-,23+,31-,32+,33+,34+,35-,36+,38-,39+,42+/m1/s1
InChIKeyYSXRUXRJPCVCLU-OVQXYBMJSA-N
XLogP4.98
TPSA183.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.85
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(1R,3S,4R,6R,8R,10R,12R,13R,14S,15S)-1,10,12,14-tetraacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-8-yl] pyridine-3-carboxylate
CID 11250852
[(1R,2R,4S,5S,7R,9S,10S,11S,15R)-2,5,7,9-tetraacetyloxy-10-benzoyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-11-yl] pyridine-3-carboxylate
CID 23280820
[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163004863
[(1S,2S,3aR,5S,6Z,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102017565
[(1S,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-10-tricyclo[11.2.1.02,6]hexadecanyl] benzoate
CID 162828291
[(1S,2S,3aR,5R,6Z,9R,11R,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 131851680
[(1S,2S,3aR,5R,10R,11S,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] benzoate
CID 163069564
[(1S,2S,3aR,5S,6E,11R,13R,13aR)-3a,11,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 155524147
[(1R,2S,3aS,5R,6E,10S,13S,13aS)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 22298511

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@H](C)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)[C@H]2O[C@H]2C1(C)C)c1cccnc1.
What is the InChIKey of [(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?
The InChIKey is YSXRUXRJPCVCLU-OVQXYBMJSA-N. The full InChI is InChI=1S/C42H49NO13/c1-21-19-42(56-28(8)47)31(32(21)51-25(5)44)33(52-26(6)45)22(2)34(53-27(7)46)36(55-40(49)29-15-12-11-13-16-29)39(50-24(4)30-17-14-18-43-20-30)41(9,10)38-35(54-38)23(3)37(42)48/h11-18,20-21,23,31-36,38-39H,2,4,19H2,1,3,5-10H3/t21-,23+,31-,32+,33+,34+,35-,36+,38-,39+,42+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 775.85 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162832264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).