3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid

C36H56O9 — CID 173035088

IUPAC3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid
SMILESCCCCCCCCCCCC(CC(=O)O)CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12O
InChIInChI=1S/C36H56O9/c1-6-7-8-9-10-11-12-13-14-15-24(18-28(38)39)19-29(40)45-32-23(3)35(43)26(30-33(4,5)36(30,32)44)17-25(21-37)20-34(42)27(35)16-22(2)31(34)41/h16-17,23-24,26-27,30,32,37,42-44H,6-15,18-21H2,1-5H3,(H,38,39)/t23-,24?,26+,27-,30+,32-,34-,35-,36-/m1/s1
InChIKeyLKFYSKNFJKQNKZ-DQVHFMHRSA-N
MW632.83 g/mol
LogP4.88
Rot. Bonds16

About 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid

3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid (PubChem CID 173035088) has the molecular formula C36H56O9 and a molecular weight of 632.83 g/mol. Its IUPAC name is 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid
PubChem CID173035088
Molecular FormulaC36H56O9
Molecular Weight632.83 g/mol
Exact Mass632.39
IUPAC Name3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid
SMILESCCCCCCCCCCCC(CC(=O)O)CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12O
InChIInChI=1S/C36H56O9/c1-6-7-8-9-10-11-12-13-14-15-24(18-28(38)39)19-29(40)45-32-23(3)35(43)26(30-33(4,5)36(30,32)44)17-25(21-37)20-34(42)27(35)16-22(2)31(34)41/h16-17,23-24,26-27,30,32,37,42-44H,6-15,18-21H2,1-5H3,(H,38,39)/t23-,24?,26+,27-,30+,32-,34-,35-,36-/m1/s1
InChIKeyLKFYSKNFJKQNKZ-DQVHFMHRSA-N
XLogP4.88
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.83
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
CID 22845795
[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] carbamate
CID 173295346
hexadecanoic acid;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 174345355
2-hexadecanoyloxyacetic acid;(1R,2S,6S,10S,11R,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 174961957
[(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 90473613
tetradecyl acetate;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 174447506
[(1S,2S,6R,10S,11S,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 177489724
(1S,2R,6S,10R,11S,13R,14R,15S)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 162948509
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 24837274
[(1R,2R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
CID 98051768
4-[[(1S,2S,6R,10S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-4-oxobutanoic acid
CID 11113902
[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 53462988

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid?
The IUPAC name of 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid (CID 173035088) is 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid.
What is the SMILES notation for 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid?
The canonical SMILES for 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid is CCCCCCCCCCCC(CC(=O)O)CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12O.
What is the InChIKey of 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid?
The InChIKey is LKFYSKNFJKQNKZ-DQVHFMHRSA-N. The full InChI is InChI=1S/C36H56O9/c1-6-7-8-9-10-11-12-13-14-15-24(18-28(38)39)19-29(40)45-32-23(3)35(43)26(30-33(4,5)36(30,32)44)17-25(21-37)20-34(42)27(35)16-22(2)31(34)41/h16-17,23-24,26-27,30,32,37,42-44H,6-15,18-21H2,1-5H3,(H,38,39)/t23-,24?,26+,27-,30+,32-,34-,35-,36-/m1/s1.
What are the key properties of 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid?
3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid has a molecular weight of 632.83 g/mol, XLogP of 4.88, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]ethyl]tetradecanoic acid is sourced from PubChem (CID 173035088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).