[(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

C42H48O14 — CID 163032435

IUPAC[(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
SMILESC=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@H]2O[C@@H]2[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C42H48O14/c1-21-20-42(56-27(7)46)30(31(21)50-24(4)43)32(51-25(5)44)22(2)33(52-26(6)45)35(54-39(48)28-16-12-10-13-17-28)38(55-40(49)29-18-14-11-15-19-29)41(8,9)37-34(53-37)23(3)36(42)47/h10-19,21,23,30-35,37-38H,2,20H2,1,3-9H3/t21-,23-,30+,31+,32-,33+,34+,35+,37-,38-,42+/m0/s1
InChIKeyPJXPCKIXYVFTNT-DIOQSXKKSA-N
MW776.83 g/mol
LogP4.76
Rot. Bonds8

About [(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

[(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 (PubChem CID 163032435) has the molecular formula C42H48O14 and a molecular weight of 776.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163032435
Molecular FormulaC42H48O14
Molecular Weight776.83 g/mol
Exact Mass776.30
IUPAC Name[(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
SMILESC=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@H]2O[C@@H]2[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C42H48O14/c1-21-20-42(56-27(7)46)30(31(21)50-24(4)43)32(51-25(5)44)22(2)33(52-26(6)45)35(54-39(48)28-16-12-10-13-17-28)38(55-40(49)29-18-14-11-15-19-29)41(8,9)37-34(53-37)23(3)36(42)47/h10-19,21,23,30-35,37-38H,2,20H2,1,3-9H3/t21-,23-,30+,31+,32-,33+,34+,35+,37-,38-,42+/m0/s1
InChIKeyPJXPCKIXYVFTNT-DIOQSXKKSA-N
XLogP4.76
TPSA187.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.83
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
[(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
[(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
[(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,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,3R,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadecanyl] benzoate
CID 164616204
[(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,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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@H]2O[C@@H]2[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PJXPCKIXYVFTNT-DIOQSXKKSA-N. The full InChI is InChI=1S/C42H48O14/c1-21-20-42(56-27(7)46)30(31(21)50-24(4)43)32(51-25(5)44)22(2)33(52-26(6)45)35(54-39(48)28-16-12-10-13-17-28)38(55-40(49)29-18-14-11-15-19-29)41(8,9)37-34(53-37)23(3)36(42)47/h10-19,21,23,30-35,37-38H,2,20H2,1,3-9H3/t21-,23-,30+,31+,32-,33+,34+,35+,37-,38-,42+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 776.83 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163032435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).