[(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate

C31H44O7 — CID 139587740

IUPAC[(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate
SMILESCC[C@H](O)/C=C/CC(=O)O[C@@H]1C=C/C=C\C[C@H](O)C[C@@H](O)/C=C/C=C\CCC[C@@H](C)OC(=O)/C=C\C=C\C1
InChIInChI=1S/C31H44O7/c1-3-26(32)19-15-23-31(36)38-29-20-12-7-11-18-28(34)24-27(33)17-10-6-4-5-9-16-25(2)37-30(35)22-14-8-13-21-29/h4,6-8,10-15,17,19-20,22,25-29,32-34H,3,5,9,16,18,21,23-24H2,1-2H3/b6-4-,11-7-,13-8+,17-10+,19-15+,20-12?,22-14-/t25-,26+,27+,28+,29-/m1/s1
InChIKeyRQEZKSDDHWVGHW-ANKYFMHJSA-N
MW528.69 g/mol
LogP4.96
Rot. Bonds5

About [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate

[(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate (PubChem CID 139587740) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate.

Molecular Properties

Compound Name[(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate
PubChem CID139587740
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name[(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate
SMILESCC[C@H](O)/C=C/CC(=O)O[C@@H]1C=C/C=C\C[C@H](O)C[C@@H](O)/C=C/C=C\CCC[C@@H](C)OC(=O)/C=C\C=C\C1
InChIInChI=1S/C31H44O7/c1-3-26(32)19-15-23-31(36)38-29-20-12-7-11-18-28(34)24-27(33)17-10-6-4-5-9-16-25(2)37-30(35)22-14-8-13-21-29/h4,6-8,10-15,17,19-20,22,25-29,32-34H,3,5,9,16,18,21,23-24H2,1-2H3/b6-4-,11-7-,13-8+,17-10+,19-15+,20-12?,22-14-/t25-,26+,27+,28+,29-/m1/s1
InChIKeyRQEZKSDDHWVGHW-ANKYFMHJSA-N
XLogP4.96
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate?
The IUPAC name of [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate (CID 139587740) is [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate.
What is the SMILES notation for [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate?
The canonical SMILES for [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate is CC[C@H](O)/C=C/CC(=O)O[C@@H]1C=C/C=C\C[C@H](O)C[C@@H](O)/C=C/C=C\CCC[C@@H](C)OC(=O)/C=C\C=C\C1.
What is the InChIKey of [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate?
The InChIKey is RQEZKSDDHWVGHW-ANKYFMHJSA-N. The full InChI is InChI=1S/C31H44O7/c1-3-26(32)19-15-23-31(36)38-29-20-12-7-11-18-28(34)24-27(33)17-10-6-4-5-9-16-25(2)37-30(35)22-14-8-13-21-29/h4,6-8,10-15,17,19-20,22,25-29,32-34H,3,5,9,16,18,21,23-24H2,1-2H3/b6-4-,11-7-,13-8+,17-10+,19-15+,20-12?,22-14-/t25-,26+,27+,28+,29-/m1/s1.
What are the key properties of [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate?
[(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate has a molecular weight of 528.69 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E,8S,11Z,14S,16R,17E,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] (E,5S)-5-hydroxyhept-3-enoate is sourced from PubChem (CID 139587740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).