(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

C26H37NO6 — CID 142095333

IUPAC(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C(=C\c1coc(C)n1)[C@@H]1C/C=C\C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H37NO6/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-32-19(4)27-20)33-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8-11,13,15-16,18,21-22,24,28,30H,7,12,14H2,1-6H3/b10-8-,11-9-,17-13+/t16-,18+,21-,22-,24-/m0/s1
InChIKeyJJLDCILZOQGFSZ-KNORBMTASA-N
MW459.58 g/mol
LogP4.18
Rot. Bonds2

About (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 142095333) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID142095333
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C(=C\c1coc(C)n1)[C@@H]1C/C=C\C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H37NO6/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-32-19(4)27-20)33-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8-11,13,15-16,18,21-22,24,28,30H,7,12,14H2,1-6H3/b10-8-,11-9-,17-13+/t16-,18+,21-,22-,24-/m0/s1
InChIKeyJJLDCILZOQGFSZ-KNORBMTASA-N
XLogP4.18
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Related Compounds

(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10813882
(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 70803679
(3Z,6R,10S,13R,14R,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 15976429
(4S,7R,8S,9S,10E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-10-ene-2,6-dione
CID 58810580
(1S,3S,7S,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10719407
(4S,7R,8S,9S,11E,13Z,16S)-8-hydroxy-4,5,5,7,9,13-hexamethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 59097732
(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 88566422
(3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 91081026
(13Z)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 20817559
(7S,10R,11S,13E)-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]heptadec-13-ene-5,9-dione
CID 89109858
(2E,9S,12R,13R,14R)-9,13-dihydroxy-10,10,12,14-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-oxabicyclo[14.1.0]heptadec-2-ene-7,11-dione
CID 10368278
(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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 142095333) is (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione is C/C(=C\c1coc(C)n1)[C@@H]1C/C=C\C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is JJLDCILZOQGFSZ-KNORBMTASA-N. The full InChI is InChI=1S/C26H37NO6/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-32-19(4)27-20)33-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8-11,13,15-16,18,21-22,24,28,30H,7,12,14H2,1-6H3/b10-8-,11-9-,17-13+/t16-,18+,21-,22-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 459.58 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 142095333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).