(1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione

C26H37NO5S — CID 87928727

IUPAC(1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione
SMILESCC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)/C=C/C(=O)O1
InChIInChI=1S/C26H37NO5S/c1-15-8-7-9-20-22(31-20)13-21(16(2)12-19-14-33-18(4)27-19)32-23(28)10-11-26(5,6)25(30)17(3)24(15)29/h10-12,14-15,17,20-22,24,29H,7-9,13H2,1-6H3/b11-10+,16-12?/t15-,17+,20+,21-,22-,24-/m0/s1
InChIKeyRVTOFYCXIURCAT-DGFUWRMDSA-N
MW475.65 g/mol
LogP4.89
Rot. Bonds2

About (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione

(1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione (PubChem CID 87928727) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione.

Molecular Properties

Compound Name(1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione
PubChem CID87928727
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name(1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione
SMILESCC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)/C=C/C(=O)O1
InChIInChI=1S/C26H37NO5S/c1-15-8-7-9-20-22(31-20)13-21(16(2)12-19-14-33-18(4)27-19)32-23(28)10-11-26(5,6)25(30)17(3)24(15)29/h10-12,14-15,17,20-22,24,29H,7-9,13H2,1-6H3/b11-10+,16-12?/t15-,17+,20+,21-,22-,24-/m0/s1
InChIKeyRVTOFYCXIURCAT-DGFUWRMDSA-N
XLogP4.89
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione with MolForge

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Related Compounds

(6Z)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,18-dioxabicyclo[14.2.0]octadec-6-ene-5,9-dione
CID 21341838
(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
(1S,3R,7R,10S,11R,12R,16S)-7,11-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]heptadecan-9-one
CID 91534385
(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
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
(3S,7R,11S,12S,16R)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-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 59105066
(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,3S,7S,10R,11S,12S,16R)-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-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 163008134

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione?
The IUPAC name of (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione (CID 87928727) is (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione.
What is the SMILES notation for (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione?
The canonical SMILES for (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione is CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)/C=C/C(=O)O1.
What is the InChIKey of (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione?
The InChIKey is RVTOFYCXIURCAT-DGFUWRMDSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-15-8-7-9-20-22(31-20)13-21(16(2)12-19-14-33-18(4)27-19)32-23(28)10-11-26(5,6)25(30)17(3)24(15)29/h10-12,14-15,17,20-22,24,29H,7-9,13H2,1-6H3/b11-10+,16-12?/t15-,17+,20+,21-,22-,24-/m0/s1.
What are the key properties of (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione?
(1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione has a molecular weight of 475.65 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6E,10R,11S,12S,16R)-11-hydroxy-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]heptadec-6-ene-5,9-dione is sourced from PubChem (CID 87928727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).