[(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate

C30H44O7 — CID 126486698

IUPAC[(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@]12C([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=CC45O[C@]35[C@H](C)[C@H]1O)C2(C)C
InChIInChI=1S/C30H44O7/c1-6-7-8-9-10-11-12-13-22(32)36-30-23(26(30,4)5)21-14-20(17-31)16-27(35)24(33)18(2)15-28(27)29(21,37-28)19(3)25(30)34/h14-15,19,21,23,25,31,34-35H,6-13,16-17H2,1-5H3/t19-,21+,23?,25-,27+,28?,29-,30-/m1/s1
InChIKeyGADYJUWBTCZQDB-YXNDBJOISA-N
MW516.68 g/mol
LogP3.78
Rot. Bonds10

About [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate

[(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate (PubChem CID 126486698) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate.

Molecular Properties

Compound Name[(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate
PubChem CID126486698
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Name[(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@]12C([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=CC45O[C@]35[C@H](C)[C@H]1O)C2(C)C
InChIInChI=1S/C30H44O7/c1-6-7-8-9-10-11-12-13-22(32)36-30-23(26(30,4)5)21-14-20(17-31)16-27(35)24(33)18(2)15-28(27)29(21,37-28)19(3)25(30)34/h14-15,19,21,23,25,31,34-35H,6-13,16-17H2,1-5H3/t19-,21+,23?,25-,27+,28?,29-,30-/m1/s1
InChIKeyGADYJUWBTCZQDB-YXNDBJOISA-N
XLogP3.78
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate?
The IUPAC name of [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate (CID 126486698) is [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate.
What is the SMILES notation for [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate?
The canonical SMILES for [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate is CCCCCCCCCC(=O)O[C@]12C([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=CC45O[C@]35[C@H](C)[C@H]1O)C2(C)C.
What is the InChIKey of [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate?
The InChIKey is GADYJUWBTCZQDB-YXNDBJOISA-N. The full InChI is InChI=1S/C30H44O7/c1-6-7-8-9-10-11-12-13-22(32)36-30-23(26(30,4)5)21-14-20(17-31)16-27(35)24(33)18(2)15-28(27)29(21,37-28)19(3)25(30)34/h14-15,19,21,23,25,31,34-35H,6-13,16-17H2,1-5H3/t19-,21+,23?,25-,27+,28?,29-,30-/m1/s1.
What are the key properties of [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate?
[(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate has a molecular weight of 516.68 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,11S,14S,15R,16R)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-2-oxapentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dien-14-yl] decanoate is sourced from PubChem (CID 126486698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).