[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate

C32H44O7 — CID 11620845

IUPAC[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
SMILESCCCCC/C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1
InChIKeySYXKKJDQNXPUSI-HDJUQUQRSA-N
MW540.70 g/mol
LogP4.63
Rot. Bonds9

About [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate

[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate (PubChem CID 11620845) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
PubChem CID11620845
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
SMILESCCCCC/C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1
InChIKeySYXKKJDQNXPUSI-HDJUQUQRSA-N
XLogP4.63
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate (CID 11620845) is [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate is CCCCC/C=C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate?
The InChIKey is SYXKKJDQNXPUSI-HDJUQUQRSA-N. The full InChI is InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate?
[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate has a molecular weight of 540.70 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate is sourced from PubChem (CID 11620845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).