[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate

C42H49NO17 — CID 162989140

IUPAC[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate
SMILESCCC(C)C(=O)OC1C(OC(=O)c2cccnc2)C2OC34C(OC(C)=O)C(=O)OC(c5ccoc5)C3(C)C(OC(C)=O)C(O)(C(=O)C2(C)C(CC(=O)OC)C1(C)C)C41CO1
InChIInChI=1S/C42H49NO17/c1-10-20(2)32(47)59-29-27(57-33(48)23-12-11-14-43-17-23)30-38(7,25(37(29,5)6)16-26(46)52-9)35(50)41(51)36(56-22(4)45)39(8)28(24-13-15-53-18-24)58-34(49)31(55-21(3)44)42(39,60-30)40(41)19-54-40/h11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3
InChIKeyUQJOIFYZDKGEAN-UHFFFAOYSA-N
MW839.84 g/mol
LogP2.77
Rot. Bonds10

About [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate

[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate (PubChem CID 162989140) has the molecular formula C42H49NO17 and a molecular weight of 839.84 g/mol. Its IUPAC name is [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate
PubChem CID162989140
Molecular FormulaC42H49NO17
Molecular Weight839.84 g/mol
Exact Mass839.30
IUPAC Name[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate
SMILESCCC(C)C(=O)OC1C(OC(=O)c2cccnc2)C2OC34C(OC(C)=O)C(=O)OC(c5ccoc5)C3(C)C(OC(C)=O)C(O)(C(=O)C2(C)C(CC(=O)OC)C1(C)C)C41CO1
InChIInChI=1S/C42H49NO17/c1-10-20(2)32(47)59-29-27(57-33(48)23-12-11-14-43-17-23)30-38(7,25(37(29,5)6)16-26(46)52-9)35(50)41(51)36(56-22(4)45)39(8)28(24-13-15-53-18-24)58-34(49)31(55-21(3)44)42(39,60-30)40(41)19-54-40/h11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3
InChIKeyUQJOIFYZDKGEAN-UHFFFAOYSA-N
XLogP2.77
TPSA242.89 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.84
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[(1S,3R,4S,5R,7R,8R,10R,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate
CID 163027416
[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylbutanoate
CID 74070867
[18-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylbutanoate
CID 73241694
[(14R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylbutanoate
CID 5315919
[(1R,2S,5R,6S,13R,14S,16R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (2S)-2-methylbutanoate
CID 162972935
[(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3-acetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2-methylpropanoate
CID 44613294
[(1R,2R,3R,4R,5S,8R,9S,10R,12R,14S,15S,16R,18R,19S,20R,22R)-3,8,22-triacetyloxy-5-(furan-3-yl)-2,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.14,9.115,18.01,10.04,9.010,14.016,20]tricosan-15-yl] 2-methylpropanoate
CID 163105079
[(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylbutanoate
CID 134816073
[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] (2R)-2-methylbutanoate
CID 162858686
[(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
[(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 101280265
[(1S,2S,7R,9R,18S,20R)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate
CID 16757939

Frequently Asked Questions

What is the IUPAC name of [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate?
The IUPAC name of [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate (CID 162989140) is [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate is CCC(C)C(=O)OC1C(OC(=O)c2cccnc2)C2OC34C(OC(C)=O)C(=O)OC(c5ccoc5)C3(C)C(OC(C)=O)C(O)(C(=O)C2(C)C(CC(=O)OC)C1(C)C)C41CO1.
What is the InChIKey of [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate?
The InChIKey is UQJOIFYZDKGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49NO17/c1-10-20(2)32(47)59-29-27(57-33(48)23-12-11-14-43-17-23)30-38(7,25(37(29,5)6)16-26(46)52-9)35(50)41(51)36(56-22(4)45)39(8)28(24-13-15-53-18-24)58-34(49)31(55-21(3)44)42(39,60-30)40(41)19-54-40/h11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3.
What are the key properties of [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate?
[11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate has a molecular weight of 839.84 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-5-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162989140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).