(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

C28H41NO5 — CID 59097732

IUPAC(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
SMILESCC1=C\C[C@@H](/C(C)=C/c2coc(C)n2)OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1
InChIInChI=1S/C28H41NO5/c1-17-10-9-11-18(2)26(31)21(5)27(32)28(7,8)20(4)15-25(30)34-24(13-12-17)19(3)14-23-16-33-22(6)29-23/h9-10,12,14,16,18,20-21,24,26,31H,11,13,15H2,1-8H3/b10-9+,17-12+,19-14+/t18-,20-,21+,24-,26-/m0/s1
InChIKeyZHLZFIJZMVYXOF-KGUMFBDRSA-N
MW471.64 g/mol
LogP5.85
Rot. Bonds2

About (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

(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 (PubChem CID 59097732) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59097732
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name(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
SMILESCC1=C\C[C@@H](/C(C)=C/c2coc(C)n2)OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1
InChIInChI=1S/C28H41NO5/c1-17-10-9-11-18(2)26(31)21(5)27(32)28(7,8)20(4)15-25(30)34-24(13-12-17)19(3)14-23-16-33-22(6)29-23/h9-10,12,14,16,18,20-21,24,26,31H,11,13,15H2,1-8H3/b10-9+,17-12+,19-14+/t18-,20-,21+,24-,26-/m0/s1
InChIKeyZHLZFIJZMVYXOF-KGUMFBDRSA-N
XLogP5.85
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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,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
(4R,7S,8R,9R,11Z,13E,16R)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 22298383
(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
(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,16S)-13-ethyl-4,5,5,7,8,9-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 91016806
(4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 90786849
4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
CID 72968003
(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione
CID 58594619
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
(4R,7R,8S,9S,11E,13Z,16S)-4-hydroxy-7,8,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;propane
CID 90906402
(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90901154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C\C[C@@H](/C(C)=C/c2coc(C)n2)OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1.
What is the InChIKey of (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?
The InChIKey is ZHLZFIJZMVYXOF-KGUMFBDRSA-N. The full InChI is InChI=1S/C28H41NO5/c1-17-10-9-11-18(2)26(31)21(5)27(32)28(7,8)20(4)15-25(30)34-24(13-12-17)19(3)14-23-16-33-22(6)29-23/h9-10,12,14,16,18,20-21,24,26,31H,11,13,15H2,1-8H3/b10-9+,17-12+,19-14+/t18-,20-,21+,24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.64 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59097732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).