[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate

C39H49NO14 — CID 73109100

IUPAC[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate
SMILESCCC(C)C(=O)OC1C(=O)C23COC(C)(C(OC(C)=O)C4(OC(C)=O)CC(C)C(OC(=O)c5cccnc5)C4C2OC(C)=O)C3C2C1CC2(C)OC(C)=O
InChIInChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3
InChIKeyIKSFPUKDOHSFJX-UHFFFAOYSA-N
MW755.81 g/mol
LogP3.33
Rot. Bonds9

About [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate

[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate (PubChem CID 73109100) has the molecular formula C39H49NO14 and a molecular weight of 755.81 g/mol. Its IUPAC name is [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate
PubChem CID73109100
Molecular FormulaC39H49NO14
Molecular Weight755.81 g/mol
Exact Mass755.32
IUPAC Name[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate
SMILESCCC(C)C(=O)OC1C(=O)C23COC(C)(C(OC(C)=O)C4(OC(C)=O)CC(C)C(OC(=O)c5cccnc5)C4C2OC(C)=O)C3C2C1CC2(C)OC(C)=O
InChIInChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3
InChIKeyIKSFPUKDOHSFJX-UHFFFAOYSA-N
XLogP3.33
TPSA196.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.81
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[2,7-diacetyloxy-5,9-dimethyl-11-prop-1-en-2-yl-4-propoxy-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 3765875
[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 134728686
[(1R,2S,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-14-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] pyridine-3-carboxylate
CID 57390090
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-4,8-bis(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
CID 100918175
[(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-14-benzoyloxy-15-hydroxy-5,9-dimethyl-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate
CID 100918174
[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-13-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] pyridine-3-carboxylate
CID 163193244
[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
CID 163028139
[(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate
CID 134133802
[(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate
CID 101093267
[13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-9-(pyridine-3-carbonyloxy)-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] pyridine-3-carboxylate
CID 78117530
[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 162887975
[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 54589432

Frequently Asked Questions

What is the IUPAC name of [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate?
The IUPAC name of [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate (CID 73109100) is [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate is CCC(C)C(=O)OC1C(=O)C23COC(C)(C(OC(C)=O)C4(OC(C)=O)CC(C)C(OC(=O)c5cccnc5)C4C2OC(C)=O)C3C2C1CC2(C)OC(C)=O.
What is the InChIKey of [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate?
The InChIKey is IKSFPUKDOHSFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO14/c1-10-18(2)33(46)52-29-25-15-36(8,53-22(6)43)26(25)30-37(9)35(50-21(5)42)39(54-23(7)44)14-19(3)28(51-34(47)24-12-11-13-40-16-24)27(39)32(49-20(4)41)38(30,17-48-37)31(29)45/h11-13,16,18-19,25-30,32,35H,10,14-15,17H2,1-9H3.
What are the key properties of [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate?
[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate has a molecular weight of 755.81 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 73109100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).