[(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

C46H68O8 — CID 166627447

IUPAC[(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
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C46H68O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-38(48)54-46-39(43(46,4)5)36-29-34(31-47)30-44(51)37(28-32(2)40(44)49)45(36,52)33(3)41(46)53-42(50)35-25-22-21-23-26-35/h21-23,25-26,28-29,33,36-37,39,41,47,51-52H,6-20,24,27,30-31H2,1-5H3/t33-,36+,37-,39-,41-,44-,45-,46-/m1/s1
InChIKeyWSYKDBDSSHUWHC-WIMAEFAASA-N
MW749.04 g/mol
LogP9.00
Rot. Bonds21

About [(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

[(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 (PubChem CID 166627447) has the molecular formula C46H68O8 and a molecular weight of 749.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166627447
Molecular FormulaC46H68O8
Molecular Weight749.04 g/mol
Exact Mass748.49
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C46H68O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-38(48)54-46-39(43(46,4)5)36-29-34(31-47)30-44(51)37(28-32(2)40(44)49)45(36,52)33(3)41(46)53-42(50)35-25-22-21-23-26-35/h21-23,25-26,28-29,33,36-37,39,41,47,51-52H,6-20,24,27,30-31H2,1-5H3/t33-,36+,37-,39-,41-,44-,45-,46-/m1/s1
InChIKeyWSYKDBDSSHUWHC-WIMAEFAASA-N
XLogP9.00
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.04
LogP ≤ 59.00
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(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?
The InChIKey is WSYKDBDSSHUWHC-WIMAEFAASA-N. The full InChI is InChI=1S/C46H68O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-38(48)54-46-39(43(46,4)5)36-29-34(31-47)30-44(51)37(28-32(2)40(44)49)45(36,52)33(3)41(46)53-42(50)35-25-22-21-23-26-35/h21-23,25-26,28-29,33,36-37,39,41,47,51-52H,6-20,24,27,30-31H2,1-5H3/t33-,36+,37-,39-,41-,44-,45-,46-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 749.04 g/mol, XLogP of 9.00, 21 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)-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 is sourced from PubChem (CID 166627447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).