(4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione

C26H41NO6S — CID 46866031

IUPAC(4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione
SMILESCc1nc(/C=C2/COC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCCCC[C@@H]2O)cs1
InChIInChI=1S/C26H41NO6S/c1-16-10-8-6-7-9-11-21(28)19(12-20-15-34-18(3)27-20)14-33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h12,15-17,21-22,24,28-29,31H,6-11,13-14H2,1-5H3/b19-12-/t16-,17+,21-,22-,24-/m0/s1
InChIKeyHABBVGQJNXNSIO-IYNHZCLDSA-N
MW495.68 g/mol
LogP4.07
Rot. Bonds1

About (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione

(4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione (PubChem CID 46866031) has the molecular formula C26H41NO6S and a molecular weight of 495.68 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione
PubChem CID46866031
Molecular FormulaC26H41NO6S
Molecular Weight495.68 g/mol
Exact Mass495.27
IUPAC Name(4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione
SMILESCc1nc(/C=C2/COC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCCCC[C@@H]2O)cs1
InChIInChI=1S/C26H41NO6S/c1-16-10-8-6-7-9-11-21(28)19(12-20-15-34-18(3)27-20)14-33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h12,15-17,21-22,24,28-29,31H,6-11,13-14H2,1-5H3/b19-12-/t16-,17+,21-,22-,24-/m0/s1
InChIKeyHABBVGQJNXNSIO-IYNHZCLDSA-N
XLogP4.07
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.68
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6,14-trione
CID 90749632
(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-5,5,7,9,13,15-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 58594601
(4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 90746058
(4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 118476388
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 91193441
(4S,8S,9S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 91348010
(4R,7S,8R,9S,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 169410170
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione (CID 46866031) is (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione is Cc1nc(/C=C2/COC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCCCC[C@@H]2O)cs1.
What is the InChIKey of (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione?
The InChIKey is HABBVGQJNXNSIO-IYNHZCLDSA-N. The full InChI is InChI=1S/C26H41NO6S/c1-16-10-8-6-7-9-11-21(28)19(12-20-15-34-18(3)27-20)14-33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h12,15-17,21-22,24,28-29,31H,6-11,13-14H2,1-5H3/b19-12-/t16-,17+,21-,22-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione?
(4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione has a molecular weight of 495.68 g/mol, XLogP of 4.07, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,16S,17Z)-4,8,16-trihydroxy-5,5,7,9-tetramethyl-17-[(2-methyl-1,3-thiazol-4-yl)methylidene]-oxacyclooctadecane-2,6-dione is sourced from PubChem (CID 46866031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).