(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

C26H37NO5S — CID 21456818

IUPAC(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
SMILESC/C(=C\c1csc(C)n1)[C@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C2(CC2)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H37NO5S/c1-16-9-7-5-6-8-10-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(11-12-26)25(31)18(3)24(16)30/h6,8,13,15-16,18,21-22,24,28,30H,5,7,9-12,14H2,1-4H3/b8-6-,17-13+/t16-,18-,21+,22-,24-/m0/s1
InChIKeyUEHHDOAVDNVKJY-VVWZUYCVSA-N
MW475.65 g/mol
LogP4.63
Rot. Bonds2

About (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

(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 (PubChem CID 21456818) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21456818
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name(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
SMILESC/C(=C\c1csc(C)n1)[C@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C2(CC2)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H37NO5S/c1-16-9-7-5-6-8-10-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(11-12-26)25(31)18(3)24(16)30/h6,8,13,15-16,18,21-22,24,28,30H,5,7,9-12,14H2,1-4H3/b8-6-,17-13+/t16-,18-,21+,22-,24-/m0/s1
InChIKeyUEHHDOAVDNVKJY-VVWZUYCVSA-N
XLogP4.63
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(1S,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-10,12-dimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclopropane]-5,9-dione
CID 10648813
(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
(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
(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
4,8-dihydroxy-16-[3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 85315052
4,8-dihydroxy-5,5,7-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 85070408
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1csc(C)n1)[C@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C2(CC2)[C@@H](O)CC(=O)O1.
What is the InChIKey of (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?
The InChIKey is UEHHDOAVDNVKJY-VVWZUYCVSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-16-9-7-5-6-8-10-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(11-12-26)25(31)18(3)24(16)30/h6,8,13,15-16,18,21-22,24,28,30H,5,7,9-12,14H2,1-4H3/b8-6-,17-13+/t16-,18-,21+,22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.65 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21456818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).