[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate

C31H46O10 — CID 6442971

IUPAC[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(C)=O)[C@H](OC(=O)CC)[C@]12C
InChIInChI=1S/C31H46O10/c1-8-10-11-12-25(34)39-22-14-13-17(3)15-23-31(37,19(5)29(36)40-23)27(35)26-18(4)16-21(38-20(6)32)28(30(22,26)7)41-24(33)9-2/h15-16,19,21-23,26-28,35,37H,8-14H2,1-7H3/b17-15-/t19-,21+,22-,23-,26+,27-,28-,30+,31-/m0/s1
InChIKeyCVHADPUAYKPFQI-ASKWGVSQSA-N
MW578.70 g/mol
LogP3.71
Rot. Bonds8

About [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate

[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate (PubChem CID 6442971) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate
PubChem CID6442971
Molecular FormulaC31H46O10
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC Name[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(C)=O)[C@H](OC(=O)CC)[C@]12C
InChIInChI=1S/C31H46O10/c1-8-10-11-12-25(34)39-22-14-13-17(3)15-23-31(37,19(5)29(36)40-23)27(35)26-18(4)16-21(38-20(6)32)28(30(22,26)7)41-24(33)9-2/h15-16,19,21-23,26-28,35,37H,8-14H2,1-7H3/b17-15-/t19-,21+,22-,23-,26+,27-,28-,30+,31-/m0/s1
InChIKeyCVHADPUAYKPFQI-ASKWGVSQSA-N
XLogP3.71
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate?
The IUPAC name of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate (CID 6442971) is [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate is CCCCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](O)[C@H]2C(C)=C[C@@H](OC(C)=O)[C@H](OC(=O)CC)[C@]12C.
What is the InChIKey of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate?
The InChIKey is CVHADPUAYKPFQI-ASKWGVSQSA-N. The full InChI is InChI=1S/C31H46O10/c1-8-10-11-12-25(34)39-22-14-13-17(3)15-23-31(37,19(5)29(36)40-23)27(35)26-18(4)16-21(38-20(6)32)28(30(22,26)7)41-24(33)9-2/h15-16,19,21-23,26-28,35,37H,8-14H2,1-7H3/b17-15-/t19-,21+,22-,23-,26+,27-,28-,30+,31-/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate?
[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate has a molecular weight of 578.70 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-15-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-14-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] hexanoate is sourced from PubChem (CID 6442971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).