(1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione

C26H39NO6S2 — CID 143803118

IUPAC(1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione
SMILESCSc1nc(/C=C(\C)C2COC(C)(C)CCC[C@@H]3C[C@@](C)(C(=O)[C@H](C)C3O)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H39NO6S2/c1-15(10-18-14-35-24(27-18)34-6)19-13-32-25(3,4)9-7-8-17-12-26(5,20(28)11-21(29)33-19)23(31)16(2)22(17)30/h10,14,16-17,19-20,22,28,30H,7-9,11-13H2,1-6H3/b15-10+/t16-,17-,19?,20+,22?,26-/m1/s1
InChIKeyYYCQQBJDMFMSBF-YAROADAJSA-N
MW525.73 g/mol
LogP4.50
Rot. Bonds3

About (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione

(1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione (PubChem CID 143803118) has the molecular formula C26H39NO6S2 and a molecular weight of 525.73 g/mol. Its IUPAC name is (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione.

Molecular Properties

Compound Name(1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione
PubChem CID143803118
Molecular FormulaC26H39NO6S2
Molecular Weight525.73 g/mol
Exact Mass525.22
IUPAC Name(1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione
SMILESCSc1nc(/C=C(\C)C2COC(C)(C)CCC[C@@H]3C[C@@](C)(C(=O)[C@H](C)C3O)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H39NO6S2/c1-15(10-18-14-35-24(27-18)34-6)19-13-32-25(3,4)9-7-8-17-12-26(5,20(28)11-21(29)33-19)23(31)16(2)22(17)30/h10,14,16-17,19-20,22,28,30H,7-9,11-13H2,1-6H3/b15-10+/t16-,17-,19?,20+,22?,26-/m1/s1
InChIKeyYYCQQBJDMFMSBF-YAROADAJSA-N
XLogP4.50
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.73
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione with MolForge

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Related Compounds

(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxatricyclo[14.1.1.01,16]octadecane-5,9-dione
CID 142858909
(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
(1S,2S,6R,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-7-(methylamino)-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 71131553
17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 23521743
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 91546577
(7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 90719323
(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 125463313
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 59131072
7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91424018
(1S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 10553720
(1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177447702
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione?
The IUPAC name of (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione (CID 143803118) is (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione.
What is the SMILES notation for (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione?
The canonical SMILES for (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione is CSc1nc(/C=C(\C)C2COC(C)(C)CCC[C@@H]3C[C@@](C)(C(=O)[C@H](C)C3O)[C@@H](O)CC(=O)O2)cs1.
What is the InChIKey of (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione?
The InChIKey is YYCQQBJDMFMSBF-YAROADAJSA-N. The full InChI is InChI=1S/C26H39NO6S2/c1-15(10-18-14-35-24(27-18)34-6)19-13-32-25(3,4)9-7-8-17-12-26(5,20(28)11-21(29)33-19)23(31)16(2)22(17)30/h10,14,16-17,19-20,22,28,30H,7-9,11-13H2,1-6H3/b15-10+/t16-,17-,19?,20+,22?,26-/m1/s1.
What are the key properties of (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione?
(1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione has a molecular weight of 525.73 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13R,15R)-2,14-dihydroxy-1,9,9,15-tetramethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,8-dioxabicyclo[11.3.1]heptadecane-4,16-dione is sourced from PubChem (CID 143803118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).