8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid

C41H68O11 — CID 163052155

About 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid

8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid (PubChem CID 163052155) has the molecular formula C41H68O11 and a molecular weight of 736.98 g/mol. Its IUPAC name is 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid.

Molecular Properties

• Compound Name: 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid
• PubChem CID: 163052155
• Molecular Formula: C41H68O11
• Molecular Weight: 736.98 g/mol
• Exact Mass: 736.48
• IUPAC Name: 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid
• SMILES: CC(=O)[C@@H]1CC(CC(O)CCC(C)C=C(C)C(=O)O)OC2(O[C@](C)(C3CC[C@@](C)(C4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)CC2C)[C@@H]1C
• InChI: InChI=1S/C41H68O11/c1-22(15-25(4)37(45)46)11-12-30(44)18-31-19-32(29(8)43)28(7)41(49-31)27(6)20-39(10,52-41)34-13-14-38(9,50-34)36-24(3)17-33(48-36)35-23(2)16-26(5)40(47,21-42)51-35/h15,22-24,26-28,30-36,42,44,47H,11-14,16-21H2,1-10H3,(H,45,46)/t22?,23-,24-,26+,27?,28+,30?,31?,32+,33+,34?,35-,36?,38-,39-,40-,41?/m0/s1
• InChIKey: NMXUYYXSRACJCI-YTDAZBJASA-N
• XLogP: 5.80
• TPSA: 161.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.98
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid?

The IUPAC name of 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid (CID 163052155) is 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid.

What is the SMILES notation for 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid?

The canonical SMILES for 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid is CC(=O)[C@@H]1CC(CC(O)CCC(C)C=C(C)C(=O)O)OC2(O[C@](C)(C3CC[C@@](C)(C4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)CC2C)[C@@H]1C.

What is the InChIKey of 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid?

The InChIKey is NMXUYYXSRACJCI-YTDAZBJASA-N. The full InChI is InChI=1S/C41H68O11/c1-22(15-25(4)37(45)46)11-12-30(44)18-31-19-32(29(8)43)28(7)41(49-31)27(6)20-39(10,52-41)34-13-14-38(9,50-34)36-24(3)17-33(48-36)35-23(2)16-26(5)40(47,21-42)51-35/h15,22-24,26-28,30-36,42,44,47H,11-14,16-21H2,1-10H3,(H,45,46)/t22?,23-,24-,26+,27?,28+,30?,31?,32+,33+,34?,35-,36?,38-,39-,40-,41?/m0/s1.

What are the key properties of 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid?

8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid has a molecular weight of 736.98 g/mol, XLogP of 5.80, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,4R,6R,7R)-7-acetyl-2-[(5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-7-hydroxy-2,4-dimethyloct-2-enoic acid is sourced from PubChem (CID 163052155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).