(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

C26H44O6 — CID 18635280

About (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (PubChem CID 18635280) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.

Molecular Properties

• Compound Name: (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
• PubChem CID: 18635280
• Molecular Formula: C26H44O6
• Molecular Weight: 452.63 g/mol
• Exact Mass: 452.31
• IUPAC Name: (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
• SMILES: CC(C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H44O6/c1-13(2)22(29)23(30)14(3)16-6-7-17-15-12-32-24(31)19-10-20(27)21(28)11-26(19,5)18(15)8-9-25(16,17)4/h13-23,27-30H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+,23-,25+,26+/m0/s1
• InChIKey: RVNZMJQAQFRXDK-PKVHMBJQSA-N
• XLogP: 2.75
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.63
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?

The IUPAC name of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (CID 18635280) is (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one.

What is the SMILES notation for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?

The canonical SMILES for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is CC(C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?

The InChIKey is RVNZMJQAQFRXDK-PKVHMBJQSA-N. The full InChI is InChI=1S/C26H44O6/c1-13(2)22(29)23(30)14(3)16-6-7-17-15-12-32-24(31)19-10-20(27)21(28)11-26(19,5)18(15)8-9-25(16,17)4/h13-23,27-30H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+,23-,25+,26+/m0/s1.

What are the key properties of (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one?

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one has a molecular weight of 452.63 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is sourced from PubChem (CID 18635280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).