[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate

C35H50O11 — CID 118705845

IUPAC[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate
SMILESC=C(C)[C@@]1(O)[C@H](OC(=O)/C=C/C=C/CCCCCCCC)[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]2(O)[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31-,32+,33+,34+,35-/m1/s1
InChIKeyCEEFNBYRKPOUJV-GBSKIJSSSA-N
MW646.77 g/mol
LogP2.38
Rot. Bonds13

About [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate

[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate (PubChem CID 118705845) has the molecular formula C35H50O11 and a molecular weight of 646.77 g/mol. Its IUPAC name is [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate.

Molecular Properties

Compound Name[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate
PubChem CID118705845
Molecular FormulaC35H50O11
Molecular Weight646.77 g/mol
Exact Mass646.34
IUPAC Name[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate
SMILESC=C(C)[C@@]1(O)[C@H](OC(=O)/C=C/C=C/CCCCCCCC)[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]2(O)[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31-,32+,33+,34+,35-/m1/s1
InChIKeyCEEFNBYRKPOUJV-GBSKIJSSSA-N
XLogP2.38
TPSA183.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate with MolForge

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Related Compounds

[13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] tetradeca-2,4-dienoate
CID 85098289
[15-deca-2,4-dienoyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] benzoate
CID 75216382
[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] deca-2,4-dienoate
CID 162907134
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E)-deca-2,4-dienoate
CID 23627791
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate
CID 74071739
[(1R,2R,6S,7S,8R,10S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 169451095
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 162870651
[(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 177469601
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1Z,3Z)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 155521200
[(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 90475980
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
CID 162987764
[(1R,2R,6R,7S,8R,10S,11R,12R,14S,16S,17S,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] deca-2,4,6-trienoate
CID 162854978

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate?
The IUPAC name of [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate (CID 118705845) is [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate.
What is the SMILES notation for [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate?
The canonical SMILES for [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate is C=C(C)[C@@]1(O)[C@H](OC(=O)/C=C/C=C/CCCCCCCC)[C@@H]2[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]2(O)[C@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate?
The InChIKey is CEEFNBYRKPOUJV-GBSKIJSSSA-N. The full InChI is InChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31-,32+,33+,34+,35-/m1/s1.
What are the key properties of [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate?
[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate has a molecular weight of 646.77 g/mol, XLogP of 2.38, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate is sourced from PubChem (CID 118705845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).