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

C36H58O6 — CID 155520296

IUPAC[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(CO)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-26(23-37)21-27-30-28(34(30,4)5)20-25(3)35(32(27)40)22-24(2)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,33-,35+,36-/m1/s1
InChIKeyFERBCNQIQRZHHD-HSRZFIAZSA-N
MW586.85 g/mol
LogP6.85
Rot. Bonds16

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

[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate (PubChem CID 155520296) has the molecular formula C36H58O6 and a molecular weight of 586.85 g/mol. Its IUPAC name is [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate.

Molecular Properties

Compound Name[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
PubChem CID155520296
Molecular FormulaC36H58O6
Molecular Weight586.85 g/mol
Exact Mass586.42
IUPAC Name[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(CO)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-26(23-37)21-27-30-28(34(30,4)5)20-25(3)35(32(27)40)22-24(2)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,33-,35+,36-/m1/s1
InChIKeyFERBCNQIQRZHHD-HSRZFIAZSA-N
XLogP6.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 56.85
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)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate?
The IUPAC name of [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate (CID 155520296) is [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate.
What is the SMILES notation for [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate?
The canonical SMILES for [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1C(CO)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](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)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate?
The InChIKey is FERBCNQIQRZHHD-HSRZFIAZSA-N. The full InChI is InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-26(23-37)21-27-30-28(34(30,4)5)20-25(3)35(32(27)40)22-24(2)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,33-,35+,36-/m1/s1.
What are the key properties of [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate?
[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate has a molecular weight of 586.85 g/mol, XLogP of 6.85, 16 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)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate is sourced from PubChem (CID 155520296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).