(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

C28H38O6 — CID 56649344

IUPAC(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChIKeyOZBFGYQTKGOIKC-NSYRIIBJSA-N
MW470.61 g/mol
LogP3.35
Rot. Bonds3

About (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (PubChem CID 56649344) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

Molecular Properties

Compound Name(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID56649344
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChIKeyOZBFGYQTKGOIKC-NSYRIIBJSA-N
XLogP3.35
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The IUPAC name of (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (CID 56649344) is (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.
What is the SMILES notation for (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The canonical SMILES for (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
The InChIKey is OZBFGYQTKGOIKC-NSYRIIBJSA-N. The full InChI is InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1.
What are the key properties of (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?
(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one has a molecular weight of 470.61 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is sourced from PubChem (CID 56649344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).