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

C23H37NO3S — CID 11761347

IUPAC(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
SMILESC/C(=C\c1csc(C)n1)[C@@H](O)C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)C
InChIInChI=1S/C23H37NO3S/c1-15(2)22(26)18(5)23(27)16(3)11-9-7-8-10-12-21(25)17(4)13-20-14-28-19(6)24-20/h8,10,13-16,18,21,23,25,27H,7,9,11-12H2,1-6H3/b10-8-,17-13+/t16-,18-,21-,23-/m0/s1
InChIKeyBUXAQZMQSTYYQK-HCCCJVGISA-N
MW407.62 g/mol
LogP5.19
Rot. Bonds12

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

(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one (PubChem CID 11761347) 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-2,4,6,14-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-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
PubChem CID11761347
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
SMILESC/C(=C\c1csc(C)n1)[C@@H](O)C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)C
InChIInChI=1S/C23H37NO3S/c1-15(2)22(26)18(5)23(27)16(3)11-9-7-8-10-12-21(25)17(4)13-20-14-28-19(6)24-20/h8,10,13-16,18,21,23,25,27H,7,9,11-12H2,1-6H3/b10-8-,17-13+/t16-,18-,21-,23-/m0/s1
InChIKeyBUXAQZMQSTYYQK-HCCCJVGISA-N
XLogP5.19
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
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-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one 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 (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-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-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one (CID 11761347) is (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-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-2,4,6,14-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-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one is C/C(=C\c1csc(C)n1)[C@@H](O)C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)C.
What is the InChIKey of (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one?
The InChIKey is BUXAQZMQSTYYQK-HCCCJVGISA-N. The full InChI is InChI=1S/C23H37NO3S/c1-15(2)22(26)18(5)23(27)16(3)11-9-7-8-10-12-21(25)17(4)13-20-14-28-19(6)24-20/h8,10,13-16,18,21,23,25,27H,7,9,11-12H2,1-6H3/b10-8-,17-13+/t16-,18-,21-,23-/m0/s1.
What are the key properties of (4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one?
(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-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, 12 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-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one is sourced from PubChem (CID 11761347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).