[(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate

C40H48O8 — CID 3058083

IUPAC[(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
SMILESCCCCOc1ccc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)cc1
InChIInChI=1S/C40H48O8/c1-6-7-17-46-30-15-13-28(14-16-30)20-33(41)47-24-29-19-31-35-37(4,5)39(35,48-34(42)21-27-11-9-8-10-12-27)22-26(3)40(31,45)32-18-25(2)36(43)38(32,44)23-29/h8-16,18-19,26,31-32,35,44-45H,6-7,17,20-24H2,1-5H3/t26-,31+,32-,35-,38-,39+,40-/m1/s1
InChIKeyXZMOGBZSUYNXKP-YZJHVHHLSA-N
MW656.82 g/mol
LogP5.73
Rot. Bonds11

About [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate

[(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate (PubChem CID 3058083) has the molecular formula C40H48O8 and a molecular weight of 656.82 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
PubChem CID3058083
Molecular FormulaC40H48O8
Molecular Weight656.82 g/mol
Exact Mass656.33
IUPAC Name[(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
SMILESCCCCOc1ccc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)cc1
InChIInChI=1S/C40H48O8/c1-6-7-17-46-30-15-13-28(14-16-30)20-33(41)47-24-29-19-31-35-37(4,5)39(35,48-34(42)21-27-11-9-8-10-12-27)22-26(3)40(31,45)32-18-25(2)36(43)38(32,44)23-29/h8-16,18-19,26,31-32,35,44-45H,6-7,17,20-24H2,1-5H3/t26-,31+,32-,35-,38-,39+,40-/m1/s1
InChIKeyXZMOGBZSUYNXKP-YZJHVHHLSA-N
XLogP5.73
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 55.73
H-Bond Donors ≤ 52
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 [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate with MolForge

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Related Compounds

[(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
CID 3034821
[(1R,2S,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] 2-phenylacetate
CID 21117981
[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 25017864
[(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 162884588
[(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
CID 133126417
[(1R,2S,6R,10S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 155346682
[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
12-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-12-oxododecanoic acid
CID 171729986
[(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate
CID 6447402
[(6R)-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] (Z)-2-methylbut-2-enoate
CID 5388160
[(1R,2S,6R,10S,11S,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] (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 174031018
[(1R,2S,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] (2R)-2-amino-8-(4-methylphenyl)octanoate
CID 167588740

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate (CID 3058083) is [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate is CCCCOc1ccc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)cc1.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate?
The InChIKey is XZMOGBZSUYNXKP-YZJHVHHLSA-N. The full InChI is InChI=1S/C40H48O8/c1-6-7-17-46-30-15-13-28(14-16-30)20-33(41)47-24-29-19-31-35-37(4,5)39(35,48-34(42)21-27-11-9-8-10-12-27)22-26(3)40(31,45)32-18-25(2)36(43)38(32,44)23-29/h8-16,18-19,26,31-32,35,44-45H,6-7,17,20-24H2,1-5H3/t26-,31+,32-,35-,38-,39+,40-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate?
[(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate has a molecular weight of 656.82 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,15R)-8-[[2-(4-butoxyphenyl)acetyl]oxymethyl]-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate is sourced from PubChem (CID 3058083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).