1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate

C34H48O13 — CID 54581687

IUPAC1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate
SMILESC[C@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1
InChIInChI=1S/C34H48O13/c1-23-13-7-3-2-4-8-14-24(36)21-25(37)15-9-5-10-16-26(17-11-6-12-18-28(38)44-23)45-29(39)19-20-30(40)47-34-33(43)32(42)31(41)27(22-35)46-34/h2,4-6,8-12,14,16,18,23-27,31-37,41-43H,3,7,13,15,17,19-22H2,1H3/b4-2-,9-5-,11-6+,14-8+,16-10+,18-12-/t23-,24-,25-,26+,27-,31-,32+,33-,34+/m0/s1
InChIKeyPZILNXCOIHJJCW-MMFXVHKESA-N
MW664.75 g/mol
LogP1.37
Rot. Bonds6

About 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate

1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate (PubChem CID 54581687) has the molecular formula C34H48O13 and a molecular weight of 664.75 g/mol. Its IUPAC name is 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate
PubChem CID54581687
Molecular FormulaC34H48O13
Molecular Weight664.75 g/mol
Exact Mass664.31
IUPAC Name1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate
SMILESC[C@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1
InChIInChI=1S/C34H48O13/c1-23-13-7-3-2-4-8-14-24(36)21-25(37)15-9-5-10-16-26(17-11-6-12-18-28(38)44-23)45-29(39)19-20-30(40)47-34-33(43)32(42)31(41)27(22-35)46-34/h2,4-6,8-12,14,16,18,23-27,31-37,41-43H,3,7,13,15,17,19-22H2,1H3/b4-2-,9-5-,11-6+,14-8+,16-10+,18-12-/t23-,24-,25-,26+,27-,31-,32+,33-,34+/m0/s1
InChIKeyPZILNXCOIHJJCW-MMFXVHKESA-N
XLogP1.37
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate?
The IUPAC name of 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate (CID 54581687) is 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate.
What is the SMILES notation for 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate?
The canonical SMILES for 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate is C[C@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1.
What is the InChIKey of 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate?
The InChIKey is PZILNXCOIHJJCW-MMFXVHKESA-N. The full InChI is InChI=1S/C34H48O13/c1-23-13-7-3-2-4-8-14-24(36)21-25(37)15-9-5-10-16-26(17-11-6-12-18-28(38)44-23)45-29(39)19-20-30(40)47-34-33(43)32(42)31(41)27(22-35)46-34/h2,4-6,8-12,14,16,18,23-27,31-37,41-43H,3,7,13,15,17,19-22H2,1H3/b4-2-,9-5-,11-6+,14-8+,16-10+,18-12-/t23-,24-,25-,26+,27-,31-,32+,33-,34+/m0/s1.
What are the key properties of 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate?
1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate has a molecular weight of 664.75 g/mol, XLogP of 1.37, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3Z,5E,8S,9E,11Z,14S,16R,17E,19Z,24S)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl] 4-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] butanedioate is sourced from PubChem (CID 54581687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).