[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate

C38H42O9 — CID 162924501

IUPAC[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
SMILESC=C1[C@@H](OC(=O)c2ccccc2)C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(C)=O)C[C@@H](C)[C@@H](OC(=O)c4ccccc4)[C@H]3[C@@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/t22-,28+,29-,30+,31+,32-,33-,38+/m1/s1
InChIKeyAFRGWGGHJYMSDU-GBPWVJQUSA-N
MW642.75 g/mol
LogP6.07
Rot. Bonds6

About [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate

[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate (PubChem CID 162924501) has the molecular formula C38H42O9 and a molecular weight of 642.75 g/mol. Its IUPAC name is [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate.

Molecular Properties

Compound Name[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
PubChem CID162924501
Molecular FormulaC38H42O9
Molecular Weight642.75 g/mol
Exact Mass642.28
IUPAC Name[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
SMILESC=C1[C@@H](OC(=O)c2ccccc2)C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(C)=O)C[C@@H](C)[C@@H](OC(=O)c4ccccc4)[C@H]3[C@@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/t22-,28+,29-,30+,31+,32-,33-,38+/m1/s1
InChIKeyAFRGWGGHJYMSDU-GBPWVJQUSA-N
XLogP6.07
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate with MolForge

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Related Compounds

[(1R,3E,5R,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate
CID 155539877
[(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
CID 146158132
[1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
CID 171329299
[(1R,3Z,5R,7S,9Z,11R,12R,13S,14S)-1,11-diacetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
CID 134715231
(1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl) 2-phenylacetate
CID 85227957
[(1R,9R,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 171129643
[(1R,3Z,5R,7R,9R,10Z,12S,13S,14R)-9-acetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate
CID 162963652
(13-acetyloxy-11-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl) benzoate
CID 75995935
[(1R,3R,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadecanyl] benzoate
CID 164616204
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 163035949
[(1S,2S,3aR,5S,6E,11R,13R,13aR)-3a,11,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate
CID 155524147
[(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate
CID 163186732

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?
The IUPAC name of [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate (CID 162924501) is [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate.
What is the SMILES notation for [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?
The canonical SMILES for [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate is C=C1[C@@H](OC(=O)c2ccccc2)C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(C)=O)C[C@@H](C)[C@@H](OC(=O)c4ccccc4)[C@H]3[C@@H]1OC(C)=O)C2(C)C.
What is the InChIKey of [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?
The InChIKey is AFRGWGGHJYMSDU-GBPWVJQUSA-N. The full InChI is InChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/t22-,28+,29-,30+,31+,32-,33-,38+/m1/s1.
What are the key properties of [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate?
[(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate has a molecular weight of 642.75 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7R,9S,11S,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate is sourced from PubChem (CID 162924501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).