(4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione

C23H35NO4S — CID 11475695

IUPAC(4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione
SMILESCCC(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C23H35NO4S/c1-7-20(25)16(4)23(28)17(5)22(27)11-9-14(2)8-10-21(26)15(3)12-19-13-29-18(6)24-19/h8,12-13,16-17,21,23,26,28H,7,9-11H2,1-6H3/b14-8-,15-12+/t16-,17-,21-,23+/m0/s1
InChIKeyMAZMBUSHGWINCC-VHMJOBEZSA-N
MW421.60 g/mol
LogP4.51
Rot. Bonds12

About (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione

(4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione (PubChem CID 11475695) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione.

Molecular Properties

Compound Name(4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione
PubChem CID11475695
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Name(4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione
SMILESCCC(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C23H35NO4S/c1-7-20(25)16(4)23(28)17(5)22(27)11-9-14(2)8-10-21(26)15(3)12-19-13-29-18(6)24-19/h8,12-13,16-17,21,23,26,28H,7,9-11H2,1-6H3/b14-8-,15-12+/t16-,17-,21-,23+/m0/s1
InChIKeyMAZMBUSHGWINCC-VHMJOBEZSA-N
XLogP4.51
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione?
The IUPAC name of (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione (CID 11475695) is (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione.
What is the SMILES notation for (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione?
The canonical SMILES for (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione is CCC(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione?
The InChIKey is MAZMBUSHGWINCC-VHMJOBEZSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-7-20(25)16(4)23(28)17(5)22(27)11-9-14(2)8-10-21(26)15(3)12-19-13-29-18(6)24-19/h8,12-13,16-17,21,23,26,28H,7,9-11H2,1-6H3/b14-8-,15-12+/t16-,17-,21-,23+/m0/s1.
What are the key properties of (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione?
(4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione has a molecular weight of 421.60 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione is sourced from PubChem (CID 11475695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).