[(1S,4S,5R,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] (Z)-hexadec-9-enoate

C36H56O6 — CID 155567659

IUPAC[(1S,4S,5R,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] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h11-12,21-22,25,27-28,30-31,33,37,39,41H,6-10,13-20,23H2,1-5H3/b12-11-/t25-,27+,28-,30+,31-,33+,35+,36-/m1/s1
InChIKeyYLHSPTFKUVDKNH-DGXQGDNZSA-N
MW584.84 g/mol
LogP6.62
Rot. Bonds15

About [(1S,4S,5R,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] (Z)-hexadec-9-enoate

[(1S,4S,5R,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] (Z)-hexadec-9-enoate (PubChem CID 155567659) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is [(1S,4S,5R,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] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[(1S,4S,5R,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] (Z)-hexadec-9-enoate
PubChem CID155567659
Molecular FormulaC36H56O6
Molecular Weight584.84 g/mol
Exact Mass584.41
IUPAC Name[(1S,4S,5R,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] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h11-12,21-22,25,27-28,30-31,33,37,39,41H,6-10,13-20,23H2,1-5H3/b12-11-/t25-,27+,28-,30+,31-,33+,35+,36-/m1/s1
InChIKeyYLHSPTFKUVDKNH-DGXQGDNZSA-N
XLogP6.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,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] (Z)-hexadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,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] (Z)-hexadec-9-enoate?
The IUPAC name of [(1S,4S,5R,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] (Z)-hexadec-9-enoate (CID 155567659) is [(1S,4S,5R,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] (Z)-hexadec-9-enoate.
What is the SMILES notation for [(1S,4S,5R,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] (Z)-hexadec-9-enoate?
The canonical SMILES for [(1S,4S,5R,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] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5R,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] (Z)-hexadec-9-enoate?
The InChIKey is YLHSPTFKUVDKNH-DGXQGDNZSA-N. The full InChI is InChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h11-12,21-22,25,27-28,30-31,33,37,39,41H,6-10,13-20,23H2,1-5H3/b12-11-/t25-,27+,28-,30+,31-,33+,35+,36-/m1/s1.
What are the key properties of [(1S,4S,5R,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] (Z)-hexadec-9-enoate?
[(1S,4S,5R,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] (Z)-hexadec-9-enoate has a molecular weight of 584.84 g/mol, XLogP of 6.62, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,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] (Z)-hexadec-9-enoate is sourced from PubChem (CID 155567659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).