[(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate

C38H60O8 — CID 71552453

IUPAC[(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](CC(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIInChI=1S/C38H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(41)45-34-26(3)37(44)29(32-35(5,6)38(32,34)46-27(4)40)22-28(24-39)23-36(43)30(37)21-25(2)33(36)42/h21,23,26,29-30,32,34,39,43-44H,7-20,22,24H2,1-6H3/t26-,29+,30-,32-,34-,36-,37-,38-/m1/s1
InChIKeyFXTLJQBKQTYGHR-MNAUBHHSSA-N
MW644.89 g/mol
LogP6.53
Rot. Bonds17

About [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate

[(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate (PubChem CID 71552453) has the molecular formula C38H60O8 and a molecular weight of 644.89 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate
PubChem CID71552453
Molecular FormulaC38H60O8
Molecular Weight644.89 g/mol
Exact Mass644.43
IUPAC Name[(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](CC(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIInChI=1S/C38H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(41)45-34-26(3)37(44)29(32-35(5,6)38(32,34)46-27(4)40)22-28(24-39)23-36(43)30(37)21-25(2)33(36)42/h21,23,26,29-30,32,34,39,43-44H,7-20,22,24H2,1-6H3/t26-,29+,30-,32-,34-,36-,37-,38-/m1/s1
InChIKeyFXTLJQBKQTYGHR-MNAUBHHSSA-N
XLogP6.53
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 56.53
H-Bond Donors ≤ 53
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 [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate with MolForge

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Related Compounds

[(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
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 71308660
[(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 91530323
[(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
[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] dec-4-enoate
CID 75576574
[(1S,1'S,1aS,2R,3S,3aR,4S,5'R,7aR,7bR)-1a-acetyloxy-3a,5'-dihydroxy-1,6-bis(hydroxymethyl)-1,3,3'-trimethyl-4'-oxospiro[3,5,7a,7b-tetrahydro-2H-cyclopropa[a]naphthalene-4,6'-bicyclo[3.1.0]hex-2-ene]-2-yl] hexadecanoate
CID 162982797
[(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] octanoate
CID 130476771
[(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
[(1S,2R,6R,10R,11R,13S,14R,15R)-13-acetyloxy-14-dodecanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 163102317
[(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate?
The IUPAC name of [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate (CID 71552453) is [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](CC(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O.
What is the InChIKey of [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate?
The InChIKey is FXTLJQBKQTYGHR-MNAUBHHSSA-N. The full InChI is InChI=1S/C38H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(41)45-34-26(3)37(44)29(32-35(5,6)38(32,34)46-27(4)40)22-28(24-39)23-36(43)30(37)21-25(2)33(36)42/h21,23,26,29-30,32,34,39,43-44H,7-20,22,24H2,1-6H3/t26-,29+,30-,32-,34-,36-,37-,38-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate?
[(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate has a molecular weight of 644.89 g/mol, XLogP of 6.53, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,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-3,7-dienyl] hexadecanoate is sourced from PubChem (CID 71552453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).