[(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate

C33H52O5 — CID 100999001

IUPAC[(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2[C@@H]1C2(C)C
InChIInChI=1S/C33H52O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-28(35)38-27-19-24-25(29-30(27)32(29,3)4)18-23(21-34)20-33(37)26(24)17-22(2)31(33)36/h17-18,24-27,29-30,34,37H,5-16,19-21H2,1-4H3/t24-,25+,26-,27+,29-,30+,33+/m0/s1
InChIKeyASEBNGRALMADGZ-KRMSIJKCSA-N
MW528.77 g/mol
LogP6.71
Rot. Bonds14

About [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate

[(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate (PubChem CID 100999001) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate.

Molecular Properties

Compound Name[(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
PubChem CID100999001
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name[(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2[C@@H]1C2(C)C
InChIInChI=1S/C33H52O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-28(35)38-27-19-24-25(29-30(27)32(29,3)4)18-23(21-34)20-33(37)26(24)17-22(2)31(33)36/h17-18,24-27,29-30,34,37H,5-16,19-21H2,1-4H3/t24-,25+,26-,27+,29-,30+,33+/m0/s1
InChIKeyASEBNGRALMADGZ-KRMSIJKCSA-N
XLogP6.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?
The IUPAC name of [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate (CID 100999001) is [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate.
What is the SMILES notation for [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?
The canonical SMILES for [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?
The InChIKey is ASEBNGRALMADGZ-KRMSIJKCSA-N. The full InChI is InChI=1S/C33H52O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-28(35)38-27-19-24-25(29-30(27)32(29,3)4)18-23(21-34)20-33(37)26(24)17-22(2)31(33)36/h17-18,24-27,29-30,34,37H,5-16,19-21H2,1-4H3/t24-,25+,26-,27+,29-,30+,33+/m0/s1.
What are the key properties of [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?
[(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate has a molecular weight of 528.77 g/mol, XLogP of 6.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate is sourced from PubChem (CID 100999001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).