S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate

C19H36O5S — CID 59125072

IUPACS-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)SC
InChIInChI=1S/C19H36O5S/c1-8-15(20)12(4)18(23)13(5)16(21)10(2)9-11(3)17(22)14(6)19(24)25-7/h10-15,17-18,20,22-23H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+/m1/s1
InChIKeyFARXILRXNXFMFA-JAYJKGENSA-N
MW376.56 g/mol
LogP2.51
Rot. Bonds11

About S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate

S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate (PubChem CID 59125072) has the molecular formula C19H36O5S and a molecular weight of 376.56 g/mol. Its IUPAC name is S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate.

Molecular Properties

Compound NameS-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
PubChem CID59125072
Molecular FormulaC19H36O5S
Molecular Weight376.56 g/mol
Exact Mass376.23
IUPAC NameS-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)SC
InChIInChI=1S/C19H36O5S/c1-8-15(20)12(4)18(23)13(5)16(21)10(2)9-11(3)17(22)14(6)19(24)25-7/h10-15,17-18,20,22-23H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+/m1/s1
InChIKeyFARXILRXNXFMFA-JAYJKGENSA-N
XLogP2.51
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate with MolForge

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Related Compounds

S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
CID 59125056
S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 59125061
S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate
CID 59125067
S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
CID 59125075
(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione
CID 11414241
(2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal
CID 59215332
S-methyl (2R,4R,5S,6S,8R,10R,11S,12S,13R)-5,11,13-trihydroxy-2,4,6,8,10,12-hexamethyl-3,9-dioxopentadecanethioate
CID 60001623
S-methyl (2S,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 60001625
S-methyl (2R,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
CID 60001627
S-methyl (2S,4R,6R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
CID 60001629
(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid
CID 89066271
(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid
CID 89066272

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate?
The IUPAC name of S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate (CID 59125072) is S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate.
What is the SMILES notation for S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate?
The canonical SMILES for S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate is CC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate?
The InChIKey is FARXILRXNXFMFA-JAYJKGENSA-N. The full InChI is InChI=1S/C19H36O5S/c1-8-15(20)12(4)18(23)13(5)16(21)10(2)9-11(3)17(22)14(6)19(24)25-7/h10-15,17-18,20,22-23H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+/m1/s1.
What are the key properties of S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate?
S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate has a molecular weight of 376.56 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate is sourced from PubChem (CID 59125072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).