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

C23H37NO3S — CID 75069676

IUPAC5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
SMILESCc1nc(C=CC(O)CC=CCCCC(C)C(O)C(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
InChIKeySQZGLNJGLTXCMY-UHFFFAOYSA-N
MW407.62 g/mol
LogP5.19
Rot. Bonds11

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

5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one (PubChem CID 75069676) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is 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 Name5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
PubChem CID75069676
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
SMILESCc1nc(C=CC(O)CC=CCCCC(C)C(O)C(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
InChIKeySQZGLNJGLTXCMY-UHFFFAOYSA-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'}

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Related Compounds

Epothilone D
CID 447865
Epothilone C
CID 9891226
(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 10278051
(1S,3S,7S,10R,11S,16R)-7,11-dihydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 155565225
(1S,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 9957284
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 6520114
(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 10344881
9-Oxoepothilone D
CID 11191366
Kos-1584
CID 6918835
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 145988623
3-Deoxy-epo A
CID 15344558
14-methoxy-epothilone D
CID 44225568

Frequently Asked Questions

What is the IUPAC name of 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 5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one (CID 75069676) is 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 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 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=CC(O)CC=CCCCC(C)C(O)C(C)C(=O)C(C)(C)C)cs1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one?
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 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 75069676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).