(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

C26H41NO5S — CID 91534385

IUPAC(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
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@H](O)CCO1
InChIInChI=1S/C26H41NO5S/c1-15-8-7-9-20-22(32-20)13-21(16(2)12-19-14-33-18(4)27-19)31-11-10-23(28)26(5,6)25(30)17(3)24(15)29/h12,14-15,17,20-24,28-29H,7-11,13H2,1-6H3/t15-,17+,20+,21-,22+,23-,24-/m1/s1
InChIKeyYYHKBHFITJFFMZ-PDQFINTRSA-N
MW479.68 g/mol
LogP4.56
Rot. Bonds2

About (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

(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 (PubChem CID 91534385) has the molecular formula C26H41NO5S and a molecular weight of 479.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91534385
Molecular FormulaC26H41NO5S
Molecular Weight479.68 g/mol
Exact Mass479.27
IUPAC Name(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
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@H](O)CCO1
InChIInChI=1S/C26H41NO5S/c1-15-8-7-9-20-22(32-20)13-21(16(2)12-19-14-33-18(4)27-19)31-11-10-23(28)26(5,6)25(30)17(3)24(15)29/h12,14-15,17,20-24,28-29H,7-11,13H2,1-6H3/t15-,17+,20+,21-,22+,23-,24-/m1/s1
InChIKeyYYHKBHFITJFFMZ-PDQFINTRSA-N
XLogP4.56
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.68
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,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
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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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@H](O)CCO1.
What is the InChIKey of (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?
The InChIKey is YYHKBHFITJFFMZ-PDQFINTRSA-N. The full InChI is InChI=1S/C26H41NO5S/c1-15-8-7-9-20-22(32-20)13-21(16(2)12-19-14-33-18(4)27-19)31-11-10-23(28)26(5,6)25(30)17(3)24(15)29/h12,14-15,17,20-24,28-29H,7-11,13H2,1-6H3/t15-,17+,20+,21-,22+,23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.68 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91534385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).