(4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C26H39NO6S — CID 90880826

IUPAC(4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCc1nc(C2OC2(C)[C@@H]2CC=CCCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H39NO6S/c1-15-11-9-7-8-10-12-20(26(6)24(33-26)18-14-34-17(3)27-18)32-21(29)13-19(28)25(4,5)23(31)16(2)22(15)30/h8,10,14-16,19-20,22,24,28,30H,7,9,11-13H2,1-6H3/t15-,16-,19+,20-,22+,24?,26?/m0/s1
InChIKeyKTHNOSOYIUCROU-IJPDXLRMSA-N
MW493.67 g/mol
LogP4.30
Rot. Bonds2

About (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 90880826) has the molecular formula C26H39NO6S and a molecular weight of 493.67 g/mol. Its IUPAC name is (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID90880826
Molecular FormulaC26H39NO6S
Molecular Weight493.67 g/mol
Exact Mass493.25
IUPAC Name(4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCc1nc(C2OC2(C)[C@@H]2CC=CCCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H39NO6S/c1-15-11-9-7-8-10-12-20(26(6)24(33-26)18-14-34-17(3)27-18)32-21(29)13-19(28)25(4,5)23(31)16(2)22(15)30/h8,10,14-16,19-20,22,24,28,30H,7,9,11-13H2,1-6H3/t15-,16-,19+,20-,22+,24?,26?/m0/s1
InChIKeyKTHNOSOYIUCROU-IJPDXLRMSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-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
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
(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
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,16-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10141290
(13Z)-4,8-dihydroxy-5,5,7,9,16-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 142645439
(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
(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
(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
(1S,3S,7S,10R,11S,12S,16S)-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87798265

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 90880826) is (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is Cc1nc(C2OC2(C)[C@@H]2CC=CCCC[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1.
What is the InChIKey of (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is KTHNOSOYIUCROU-IJPDXLRMSA-N. The full InChI is InChI=1S/C26H39NO6S/c1-15-11-9-7-8-10-12-20(26(6)24(33-26)18-14-34-17(3)27-18)32-21(29)13-19(28)25(4,5)23(31)16(2)22(15)30/h8,10,14-16,19-20,22,24,28,30H,7,9,11-13H2,1-6H3/t15-,16-,19+,20-,22+,24?,26?/m0/s1.
What are the key properties of (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?
(4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 493.67 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[2-methyl-3-(2-methyl-1,3-thiazol-4-yl)oxiran-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 90880826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).