[(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

C36H38O11 — CID 163022695

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] (Z)-3-phenylprop-2-enoate
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)/C=C\c3ccccc3)C(C)(C)O[C@H](C=O)[C@@]1(C)C2=O
InChIInChI=1S/C36H38O11/c1-20-24-16-34(5)30(23-14-15-42-19-23)45-27(40)17-36(20,34)47-32-28(43-21(2)38)31(44-26(39)13-12-22-10-8-7-9-11-22)33(3,4)46-25(18-37)35(32,6)29(24)41/h7-15,18-19,24-25,28,30-32H,1,16-17H2,2-6H3/b13-12-/t24-,25+,28-,30-,31+,32-,34-,35-,36-/m0/s1
InChIKeyUFKGYGLEFOYVQH-SZKMUIGESA-N
MW646.69 g/mol
LogP4.50
Rot. Bonds6

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] (Z)-3-phenylprop-2-enoate

[(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 (PubChem CID 163022695) has the molecular formula C36H38O11 and a molecular weight of 646.69 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] (Z)-3-phenylprop-2-enoate.

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] (Z)-3-phenylprop-2-enoate
PubChem CID163022695
Molecular FormulaC36H38O11
Molecular Weight646.69 g/mol
Exact Mass646.24
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] (Z)-3-phenylprop-2-enoate
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)/C=C\c3ccccc3)C(C)(C)O[C@H](C=O)[C@@]1(C)C2=O
InChIInChI=1S/C36H38O11/c1-20-24-16-34(5)30(23-14-15-42-19-23)45-27(40)17-36(20,34)47-32-28(43-21(2)38)31(44-26(39)13-12-22-10-8-7-9-11-22)33(3,4)46-25(18-37)35(32,6)29(24)41/h7-15,18-19,24-25,28,30-32H,1,16-17H2,2-6H3/b13-12-/t24-,25+,28-,30-,31+,32-,34-,35-,36-/m0/s1
InChIKeyUFKGYGLEFOYVQH-SZKMUIGESA-N
XLogP4.50
TPSA144.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 54.50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] (Z)-3-phenylprop-2-enoate 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] hexadecanoate
CID 101023211
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
[17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 3-phenylprop-2-enoate
CID 163018334
[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate
CID 23257139
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-[(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
[(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-phenylprop-2-enoate
CID 163058234
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
[14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate
CID 14164407
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

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] (Z)-3-phenylprop-2-enoate?
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] (Z)-3-phenylprop-2-enoate (CID 163022695) 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] (Z)-3-phenylprop-2-enoate.
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] (Z)-3-phenylprop-2-enoate?
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] (Z)-3-phenylprop-2-enoate 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)/C=C\c3ccccc3)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] (Z)-3-phenylprop-2-enoate?
The InChIKey is UFKGYGLEFOYVQH-SZKMUIGESA-N. The full InChI is InChI=1S/C36H38O11/c1-20-24-16-34(5)30(23-14-15-42-19-23)45-27(40)17-36(20,34)47-32-28(43-21(2)38)31(44-26(39)13-12-22-10-8-7-9-11-22)33(3,4)46-25(18-37)35(32,6)29(24)41/h7-15,18-19,24-25,28,30-32H,1,16-17H2,2-6H3/b13-12-/t24-,25+,28-,30-,31+,32-,34-,35-,36-/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] (Z)-3-phenylprop-2-enoate?
[(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 has a molecular weight of 646.69 g/mol, XLogP of 4.50, 6 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] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 163022695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).