(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C25H36O5 — CID 10621847

IUPAC(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C25H36O5/c1-4-16-6-5-7-23(27)14(3)25(29)22-11-20-18(21(22)12-24(28)30-16)8-13(2)17-9-15(26)10-19(17)20/h8,11,14-21,23,26-27H,4-7,9-10,12H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-,21+,23+/m1/s1
InChIKeyXJXGESFEOGOUOJ-OSPFSVQDSA-N
MW416.56 g/mol
LogP3.58
Rot. Bonds1

About (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 10621847) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID10621847
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C25H36O5/c1-4-16-6-5-7-23(27)14(3)25(29)22-11-20-18(21(22)12-24(28)30-16)8-13(2)17-9-15(26)10-19(17)20/h8,11,14-21,23,26-27H,4-7,9-10,12H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-,21+,23+/m1/s1
InChIKeyXJXGESFEOGOUOJ-OSPFSVQDSA-N
XLogP3.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 10621847) is (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is XJXGESFEOGOUOJ-OSPFSVQDSA-N. The full InChI is InChI=1S/C25H36O5/c1-4-16-6-5-7-23(27)14(3)25(29)22-11-20-18(21(22)12-24(28)30-16)8-13(2)17-9-15(26)10-19(17)20/h8,11,14-21,23,26-27H,4-7,9-10,12H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-,21+,23+/m1/s1.
What are the key properties of (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 416.56 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 10621847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).