(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one

C23H37NO3S — CID 44559968

IUPAC(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
SMILESCc1nc(/C=C/[C@@H](O)C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C)cs1
InChIInChI=1S/C23H37NO3S/c1-16(21(26)17(2)22(27)23(4,5)6)11-9-7-8-10-12-20(25)14-13-19-15-28-18(3)24-19/h8,10,13-17,20-21,25-26H,7,9,11-12H2,1-6H3/b10-8-,14-13+/t16-,17+,20-,21-/m0/s1
InChIKeySQZGLNJGLTXCMY-MVBAAVGRSA-N
MW407.62 g/mol
LogP5.19
Rot. Bonds11

About (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one

(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one (PubChem CID 44559968) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one.

Molecular Properties

Compound Name(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
PubChem CID44559968
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
SMILESCc1nc(/C=C/[C@@H](O)C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C)cs1
InChIInChI=1S/C23H37NO3S/c1-16(21(26)17(2)22(27)23(4,5)6)11-9-7-8-10-12-20(25)14-13-19-15-28-18(3)24-19/h8,10,13-17,20-21,25-26H,7,9,11-12H2,1-6H3/b10-8-,14-13+/t16-,17+,20-,21-/m0/s1
InChIKeySQZGLNJGLTXCMY-MVBAAVGRSA-N
XLogP5.19
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one?
The IUPAC name of (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one (CID 44559968) is (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one.
What is the SMILES notation for (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one?
The canonical SMILES for (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one is Cc1nc(/C=C/[C@@H](O)C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C)cs1.
What is the InChIKey of (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one?
The InChIKey is SQZGLNJGLTXCMY-MVBAAVGRSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-16(21(26)17(2)22(27)23(4,5)6)11-9-7-8-10-12-20(25)14-13-19-15-28-18(3)24-19/h8,10,13-17,20-21,25-26H,7,9,11-12H2,1-6H3/b10-8-,14-13+/t16-,17+,20-,21-/m0/s1.
What are the key properties of (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one?
(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one has a molecular weight of 407.62 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one is sourced from PubChem (CID 44559968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).