[(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

C33H52O6 — CID 130252566

IUPAC[(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
SMILESCCCCCCCCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C33H52O6/c1-7-8-9-10-11-12-13-14-15-16-26(34)39-30-21(2)19-32-22(3)17-25-27(31(25,4)5)24(29(32)36)18-23(20-38-6)28(35)33(30,32)37/h18-19,22,24-25,27-28,30,35,37H,7-17,20H2,1-6H3/t22-,24+,25-,27+,28-,30+,32+,33+/m1/s1
InChIKeyUECCOACRDRGFFJ-CDQRSHFFSA-N
MW544.77 g/mol
LogP5.94
Rot. Bonds13

About [(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

[(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 (PubChem CID 130252566) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130252566
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name[(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
SMILESCCCCCCCCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C33H52O6/c1-7-8-9-10-11-12-13-14-15-16-26(34)39-30-21(2)19-32-22(3)17-25-27(31(25,4)5)24(29(32)36)18-23(20-38-6)28(35)33(30,32)37/h18-19,22,24-25,27-28,30,35,37H,7-17,20H2,1-6H3/t22-,24+,25-,27+,28-,30+,32+,33+/m1/s1
InChIKeyUECCOACRDRGFFJ-CDQRSHFFSA-N
XLogP5.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 55.94
H-Bond Donors ≤ 52
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC)[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)-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?
The InChIKey is UECCOACRDRGFFJ-CDQRSHFFSA-N. The full InChI is InChI=1S/C33H52O6/c1-7-8-9-10-11-12-13-14-15-16-26(34)39-30-21(2)19-32-22(3)17-25-27(31(25,4)5)24(29(32)36)18-23(20-38-6)28(35)33(30,32)37/h18-19,22,24-25,27-28,30,35,37H,7-17,20H2,1-6H3/t22-,24+,25-,27+,28-,30+,32+,33+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 544.77 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130252566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).