(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C25H37NO5S — CID 21458181

IUPAC(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\c1csc(C)n1)[C@H]1C/C=C\CCC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H37NO5S/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17-,18-,21+,22-,24-/m1/s1
InChIKeyGGEZPMGQYPDHAV-HFARJKJVSA-N
MW463.64 g/mol
LogP4.49
Rot. Bonds2

About (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 21458181) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID21458181
Molecular FormulaC25H37NO5S
Molecular Weight463.64 g/mol
Exact Mass463.24
IUPAC Name(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\c1csc(C)n1)[C@H]1C/C=C\CCC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H37NO5S/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17-,18-,21+,22-,24-/m1/s1
InChIKeyGGEZPMGQYPDHAV-HFARJKJVSA-N
XLogP4.49
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4S,5S,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458166
4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 74026072
(4R,7S,8R,9R,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-oxacyclohexadec-13-ene-2,6-dione
CID 10600701
(4S,7R,8S,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10814495
(4S,7S,8R,9S,13E,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10766994
(8S,13E,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-oxacyclohexadec-13-ene-2,6-dione
CID 59107826
(4S,8R,10Z,15S,16S,17S)-4,16-dihydroxy-15,17-dimethyl-8-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7-oxaspiro[2.15]octadec-10-ene-6,18-dione
CID 21456818
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9-tetramethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10505737
(4R,7S,8R,9R,11Z,13E,16R)-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 22298383
(4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10907436
(1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,15-dimethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione
CID 71135948
(4S,7R,8S,9S,13Z,16S)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 101492765

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 21458181) is (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is C/C(=C\c1csc(C)n1)[C@H]1C/C=C\CCC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is GGEZPMGQYPDHAV-HFARJKJVSA-N. The full InChI is InChI=1S/C25H37NO5S/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17-,18-,21+,22-,24-/m1/s1.
What are the key properties of (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 463.64 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 21458181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).