(3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione

C27H35FO6 — CID 90320397

IUPAC(3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H](OCc2ccccc2)[C@@H](F)C(=O)[C@](C)(O)C[C@@H](C)[C@H](O)C=C=C=C1C
InChIInChI=1S/C27H35FO6/c1-6-22-17(2)11-10-14-21(29)18(3)15-27(5,32)25(30)23(28)24(19(4)26(31)34-22)33-16-20-12-8-7-9-13-20/h7-9,12-14,18-19,21-24,29,32H,6,15-16H2,1-5H3/b17-14-/t18-,19-,21-,22-,23-,24+,27-/m1/s1
InChIKeyHRLHGDCQCHGVKQ-OSFXYNESSA-N
MW474.57 g/mol
LogP3.85
Rot. Bonds4

About (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione

(3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione (PubChem CID 90320397) has the molecular formula C27H35FO6 and a molecular weight of 474.57 g/mol. Its IUPAC name is (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione.

Molecular Properties

Compound Name(3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
PubChem CID90320397
Molecular FormulaC27H35FO6
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@H](OCc2ccccc2)[C@@H](F)C(=O)[C@](C)(O)C[C@@H](C)[C@H](O)C=C=C=C1C
InChIInChI=1S/C27H35FO6/c1-6-22-17(2)11-10-14-21(29)18(3)15-27(5,32)25(30)23(28)24(19(4)26(31)34-22)33-16-20-12-8-7-9-13-20/h7-9,12-14,18-19,21-24,29,32H,6,15-16H2,1-5H3/b17-14-/t18-,19-,21-,22-,23-,24+,27-/m1/s1
InChIKeyHRLHGDCQCHGVKQ-OSFXYNESSA-N
XLogP3.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione?
The IUPAC name of (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione (CID 90320397) is (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione.
What is the SMILES notation for (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione?
The canonical SMILES for (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione is CC[C@H]1OC(=O)[C@H](C)[C@H](OCc2ccccc2)[C@@H](F)C(=O)[C@](C)(O)C[C@@H](C)[C@H](O)C=C=C=C1C.
What is the InChIKey of (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione?
The InChIKey is HRLHGDCQCHGVKQ-OSFXYNESSA-N. The full InChI is InChI=1S/C27H35FO6/c1-6-22-17(2)11-10-14-21(29)18(3)15-27(5,32)25(30)23(28)24(19(4)26(31)34-22)33-16-20-12-8-7-9-13-20/h7-9,12-14,18-19,21-24,29,32H,6,15-16H2,1-5H3/b17-14-/t18-,19-,21-,22-,23-,24+,27-/m1/s1.
What are the key properties of (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione?
(3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione has a molecular weight of 474.57 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7R,9R,10S,15R)-15-ethyl-5-fluoro-7,10-dihydroxy-3,7,9,14-tetramethyl-4-phenylmethoxy-1-oxacyclopentadeca-11,12,13-triene-2,6-dione is sourced from PubChem (CID 90320397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).