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

C38H54O8 — CID 162890418

IUPAC[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate
SMILESCCCCCCCCC/C=C\C=C\C(=O)O[C@@H]1C(COC(C)=O)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C38H54O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-31(41)46-35-28(23-44-26(4)39)21-29-32-30(36(32,6)7)20-25(3)37(33(29)42)22-24(2)34(38(35,37)43)45-27(5)40/h16-19,21-22,25,29-30,32,34-35,43H,8-15,20,23H2,1-7H3/b17-16-,19-18+/t25-,29+,30-,32+,34+,35-,37+,38-/m1/s1
InChIKeyVVFSBLRQOLPWNL-NFQJYYFASA-N
MW638.84 g/mol
LogP6.76
Rot. Bonds14

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

[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate (PubChem CID 162890418) has the molecular formula C38H54O8 and a molecular weight of 638.84 g/mol. Its IUPAC name is [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate.

Molecular Properties

Compound Name[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate
PubChem CID162890418
Molecular FormulaC38H54O8
Molecular Weight638.84 g/mol
Exact Mass638.38
IUPAC Name[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate
SMILESCCCCCCCCC/C=C\C=C\C(=O)O[C@@H]1C(COC(C)=O)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C38H54O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-31(41)46-35-28(23-44-26(4)39)21-29-32-30(36(32,6)7)20-25(3)37(33(29)42)22-24(2)34(38(35,37)43)45-27(5)40/h16-19,21-22,25,29-30,32,34-35,43H,8-15,20,23H2,1-7H3/b17-16-,19-18+/t25-,29+,30-,32+,34+,35-,37+,38-/m1/s1
InChIKeyVVFSBLRQOLPWNL-NFQJYYFASA-N
XLogP6.76
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate with MolForge

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Related Compounds

[(4S,5R,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate
CID 102074883
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2Z,4E)-deca-2,4-dienoate
CID 162890342
[(1S,4S,5S,6R,9S,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
CID 10480413
[(1S,4S,5R,6R,9S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate
CID 176514982
[(4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl (2E,4E)-deca-2,4-dienoate
CID 11576921
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
CID 58470972
[(4S,5S,6R,9S,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] 2-methylideneheptanoate
CID 71523420
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate
CID 130293813
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
CID 130252566
[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
CID 622252
[(4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate
CID 71721754
[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
CID 578829

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate?
The IUPAC name of [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate (CID 162890418) is [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate.
What is the SMILES notation for [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate?
The canonical SMILES for [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate is CCCCCCCCC/C=C\C=C\C(=O)O[C@@H]1C(COC(C)=O)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(C)=O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate?
The InChIKey is VVFSBLRQOLPWNL-NFQJYYFASA-N. The full InChI is InChI=1S/C38H54O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-31(41)46-35-28(23-44-26(4)39)21-29-32-30(36(32,6)7)20-25(3)37(33(29)42)22-24(2)34(38(35,37)43)45-27(5)40/h16-19,21-22,25,29-30,32,34-35,43H,8-15,20,23H2,1-7H3/b17-16-,19-18+/t25-,29+,30-,32+,34+,35-,37+,38-/m1/s1.
What are the key properties of [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate?
[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate has a molecular weight of 638.84 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate is sourced from PubChem (CID 162890418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).