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

C29H42O6 — CID 132516443

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

(1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (PubChem CID 132516443) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is (1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-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,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
• PubChem CID: 132516443
• Molecular Formula: C29H42O6
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.30
• IUPAC Name: (1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
• SMILES: C[C@H]([C@@H](O)[C@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3COC(=O)C4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H42O6/c1-16(25(32)26(33)17-7-5-4-6-8-17)19-9-10-20-18-15-35-27(34)22-13-23(30)24(31)14-29(22,3)21(18)11-12-28(19,20)2/h4-8,16,18-26,30-33H,9-15H2,1-3H3/t16-,18-,19+,20-,21-,22?,23-,24+,25+,26+,28+,29+/m0/s1
• InChIKey: RJMUSUVJXDQGBB-HJMYKDHOSA-N
• XLogP: 3.47
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-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,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one (CID 132516443) is (1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-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,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-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,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one is C[C@H]([C@@H](O)[C@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3COC(=O)C4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is RJMUSUVJXDQGBB-HJMYKDHOSA-N. The full InChI is InChI=1S/C29H42O6/c1-16(25(32)26(33)17-7-5-4-6-8-17)19-9-10-20-18-15-35-27(34)22-13-23(30)24(31)14-29(22,3)21(18)11-12-28(19,20)2/h4-8,16,18-26,30-33H,9-15H2,1-3H3/t16-,18-,19+,20-,21-,22?,23-,24+,25+,26+,28+,29+/m0/s1.

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

(1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-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 486.65 g/mol, XLogP of 3.47, 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,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-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 132516443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).