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

C48H80O9 — CID 89251675

IUPAC14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)[C@@]1(O)[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@@]21OCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H80O9/c1-6-7-8-9-10-11-13-16-19-22-25-28-40(50)47(56)36(3)46(55)38(32-37(34-49)33-45(54)39(46)31-35(2)43(45)53)42-44(4,5)48(42,47)57-30-27-24-21-18-15-12-14-17-20-23-26-29-41(51)52/h31-32,36,38-39,42,49,54-56H,6-30,33-34H2,1-5H3,(H,51,52)/t36-,38-,39+,42-,45+,46+,47-,48-/m0/s1
InChIKeyPUSCRLFMOQGQFL-UOUWFIHVSA-N
MW801.16 g/mol
LogP9.36
Rot. Bonds29

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

14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid (PubChem CID 89251675) has the molecular formula C48H80O9 and a molecular weight of 801.16 g/mol. Its IUPAC name is 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid.

Molecular Properties

Compound Name14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid
PubChem CID89251675
Molecular FormulaC48H80O9
Molecular Weight801.16 g/mol
Exact Mass800.58
IUPAC Name14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)[C@@]1(O)[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@@]21OCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H80O9/c1-6-7-8-9-10-11-13-16-19-22-25-28-40(50)47(56)36(3)46(55)38(32-37(34-49)33-45(54)39(46)31-35(2)43(45)53)42-44(4,5)48(42,47)57-30-27-24-21-18-15-12-14-17-20-23-26-29-41(51)52/h31-32,36,38-39,42,49,54-56H,6-30,33-34H2,1-5H3,(H,51,52)/t36-,38-,39+,42-,45+,46+,47-,48-/m0/s1
InChIKeyPUSCRLFMOQGQFL-UOUWFIHVSA-N
XLogP9.36
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.16
LogP ≤ 59.36
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 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid with MolForge

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Related Compounds

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
ethyl octadecanoate;(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 146171789
tetradecyl [(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] carbonate
CID 173339295
tetradecyl acetate;(1S,2S,6R,10S,11R,13S,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 66592486
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecoxy-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 20613010
acetyl decanoate;(1S,2S,6R,10S,11R,13S,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 88640876
[(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
[(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate
CID 134525129
[(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
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
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-nonadecanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
CID 166627447

Frequently Asked Questions

What is the IUPAC name of 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid?
The IUPAC name of 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid (CID 89251675) is 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid.
What is the SMILES notation for 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid?
The canonical SMILES for 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid is CCCCCCCCCCCCCC(=O)[C@@]1(O)[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@@]21OCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid?
The InChIKey is PUSCRLFMOQGQFL-UOUWFIHVSA-N. The full InChI is InChI=1S/C48H80O9/c1-6-7-8-9-10-11-13-16-19-22-25-28-40(50)47(56)36(3)46(55)38(32-37(34-49)33-45(54)39(46)31-35(2)43(45)53)42-44(4,5)48(42,47)57-30-27-24-21-18-15-12-14-17-20-23-26-29-41(51)52/h31-32,36,38-39,42,49,54-56H,6-30,33-34H2,1-5H3,(H,51,52)/t36-,38-,39+,42-,45+,46+,47-,48-/m0/s1.
What are the key properties of 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid?
14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid has a molecular weight of 801.16 g/mol, XLogP of 9.36, 29 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[(1S,2S,6R,10S,11S,13S,14R,15S)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyl-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]tetradecanoic acid is sourced from PubChem (CID 89251675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).