(1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C26H39NO6S — CID 90686598

IUPAC(1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=Cc1csc(C)n1)C1C[C@@H]2O[C@@H]2CC[C@H](O)[C@H](C)C[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H39NO6S/c1-14-9-16(3)25(31)26(5,6)23(29)12-24(30)33-21(11-22-20(32-22)8-7-19(14)28)15(2)10-18-13-34-17(4)27-18/h10,13-14,16,19-23,28-29H,7-9,11-12H2,1-6H3/t14-,16-,19+,20-,21?,22+,23+/m1/s1
InChIKeyQLFOWSKFCIAPEM-QZDZFMMGSA-N
MW493.67 g/mol
LogP4.09
Rot. Bonds2

About (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 90686598) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID90686598
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Name(1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=Cc1csc(C)n1)C1C[C@@H]2O[C@@H]2CC[C@H](O)[C@H](C)C[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H39NO6S/c1-14-9-16(3)25(31)26(5,6)23(29)12-24(30)33-21(11-22-20(32-22)8-7-19(14)28)15(2)10-18-13-34-17(4)27-18/h10,13-14,16,19-23,28-29H,7-9,11-12H2,1-6H3/t14-,16-,19+,20-,21?,22+,23+/m1/s1
InChIKeyQLFOWSKFCIAPEM-QZDZFMMGSA-N
XLogP4.09
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 15280963
(1S,3S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59949922
(1S,3S,7S,10R,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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 138106946
(1S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59894005
(1R,3S,10S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177482479
(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(4S,7R,8S,9S,13R,14R,16S)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 158815529
(1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione
CID 24862174
6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
CID 139912617
(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
(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90844417
(4S,7R,8S,9S,13R,14R)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(4S,7R,8S,9S,13S,14S)-14-azido-4,8,13-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione;(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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;methane
CID 159639709
11-hydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecane-7-carbonitrile
CID 72518084

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 90686598) is (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=Cc1csc(C)n1)C1C[C@@H]2O[C@@H]2CC[C@H](O)[C@H](C)C[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is QLFOWSKFCIAPEM-QZDZFMMGSA-N. The full InChI is InChI=1S/C26H39NO6S/c1-14-9-16(3)25(31)26(5,6)23(29)12-24(30)33-21(11-22-20(32-22)8-7-19(14)28)15(2)10-18-13-34-17(4)27-18/h10,13-14,16,19-23,28-29H,7-9,11-12H2,1-6H3/t14-,16-,19+,20-,21?,22+,23+/m1/s1.
What are the key properties of (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 493.67 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 90686598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).