19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione

C24H32O5 — CID 11452360

IUPAC19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione
SMILESCCC1CCCC(O)C(C)C(=O)C2=CC3C(C=CC4CC(=O)CC43)C2CC(=O)O1
InChIInChI=1S/C24H32O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-14,16-20,22,26H,3-6,9-10,12H2,1-2H3
InChIKeyWHWBEQVRQCZMEV-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.40
Rot. Bonds1

About 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione

19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione (PubChem CID 11452360) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione.

Molecular Properties

Compound Name19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione
PubChem CID11452360
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione
SMILESCCC1CCCC(O)C(C)C(=O)C2=CC3C(C=CC4CC(=O)CC43)C2CC(=O)O1
InChIInChI=1S/C24H32O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-14,16-20,22,26H,3-6,9-10,12H2,1-2H3
InChIKeyWHWBEQVRQCZMEV-UHFFFAOYSA-N
XLogP3.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Spinosyn A 17-pseudoaglycone
CID 11767113
Rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90658056
2',3'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90658688
2'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90659061
Spinosyn tricyclic macrolactone
CID 90659227
Spinosyn A aglycone
CID 10787308
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-butyl-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 162910035
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 121297169
[(1S,2R,5S,7R,9R,10S,12S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-en-7-yl] 2,2,2-trifluoroacetate
CID 10323711
19-Ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 11211808
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-3-ene-13,21-dione
CID 56603820
(1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-7-hydroxy-14-methyl-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 11734401

Frequently Asked Questions

What is the IUPAC name of 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione?
The IUPAC name of 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione (CID 11452360) is 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione.
What is the SMILES notation for 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione?
The canonical SMILES for 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione is CCC1CCCC(O)C(C)C(=O)C2=CC3C(C=CC4CC(=O)CC43)C2CC(=O)O1.
What is the InChIKey of 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione?
The InChIKey is WHWBEQVRQCZMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-3-16-5-4-6-22(26)13(2)24(28)21-11-19-17(20(21)12-23(27)29-16)8-7-14-9-15(25)10-18(14)19/h7-8,11,13-14,16-20,22,26H,3-6,9-10,12H2,1-2H3.
What are the key properties of 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione?
19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione has a molecular weight of 400.52 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-7,13,21-trione is sourced from PubChem (CID 11452360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).