[(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate

C43H62O11 — CID 101023211

IUPAC[(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate
SMILESC=C1[C@@H]2C[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)O[C@H](C=O)[C@@]1(C)C2=O
InChIInChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3/t31-,32+,35-,37-,38+,39-,41-,42-,43-/m0/s1
InChIKeyZJKRXJKDQHQSET-GWXZMIDXSA-N
MW754.96 g/mol
LogP8.26
Rot. Bonds18

About [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate

[(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate (PubChem CID 101023211) has the molecular formula C43H62O11 and a molecular weight of 754.96 g/mol. Its IUPAC name is [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate.

Molecular Properties

Compound Name[(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate
PubChem CID101023211
Molecular FormulaC43H62O11
Molecular Weight754.96 g/mol
Exact Mass754.43
IUPAC Name[(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate
SMILESC=C1[C@@H]2C[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)O[C@H](C=O)[C@@]1(C)C2=O
InChIInChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3/t31-,32+,35-,37-,38+,39-,41-,42-,43-/m0/s1
InChIKeyZJKRXJKDQHQSET-GWXZMIDXSA-N
XLogP8.26
TPSA144.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate with MolForge

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Related Compounds

[(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] (Z)-3-phenylprop-2-enoate
CID 163022695
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,10R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 101473541
methyl 2-[(1R,3R,4R,5S,7S,8R,9S,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 16742797
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 102079722
methyl 2-[(1R,3S,5R,7S,8R,12S,13S)-5,10-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
CID 102382759
methyl 2-[(1S,3S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 59707374
methyl 2-[(1R,3R,7S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162865781
methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162999881
methyl 2-[5-(furan-3-yl)-6,10,12,12-tetramethyl-16-methylidene-3,13-dioxo-4-oxatetracyclo[7.6.1.110,14.01,6]heptadecan-11-yl]acetate
CID 163099337
methyl 2-acetyloxy-2-[(1R,8S,12S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 16757933
methyl 2-[(5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23308296
methyl 2-[(1R,5R,6R,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 133053842

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate?
The IUPAC name of [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate (CID 101023211) is [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate.
What is the SMILES notation for [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate?
The canonical SMILES for [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate is C=C1[C@@H]2C[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)O[C@H](C=O)[C@@]1(C)C2=O.
What is the InChIKey of [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate?
The InChIKey is ZJKRXJKDQHQSET-GWXZMIDXSA-N. The full InChI is InChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3/t31-,32+,35-,37-,38+,39-,41-,42-,43-/m0/s1.
What are the key properties of [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate?
[(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate has a molecular weight of 754.96 g/mol, XLogP of 8.26, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,5R,8S,9S,11S,13S,14S)-4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate is sourced from PubChem (CID 101023211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).