5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C28H44O10 — CID 162869065

About 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 162869065) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 162869065
• Molecular Formula: C28H44O10
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.29
• IUPAC Name: 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: C=C1C(O)CCC(COC(=O)CC(C)(O)CC(=O)O)=CC(OC(C)=O)C2(C)CCC(C(C)(C)O)C2CC1O
• InChI: InChI=1S/C28H44O10/c1-16-21(30)8-7-18(15-37-25(34)14-27(5,36)13-24(32)33)11-23(38-17(2)29)28(6)10-9-19(26(3,4)35)20(28)12-22(16)31/h11,19-23,30-31,35-36H,1,7-10,12-15H2,2-6H3,(H,32,33)
• InChIKey: VBPRRBFPNNAJBG-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 170.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 162869065) is 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is C=C1C(O)CCC(COC(=O)CC(C)(O)CC(=O)O)=CC(OC(C)=O)C2(C)CCC(C(C)(C)O)C2CC1O.

What is the InChIKey of 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is VBPRRBFPNNAJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O10/c1-16-21(30)8-7-18(15-37-25(34)14-27(5,36)13-24(32)33)11-23(38-17(2)29)28(6)10-9-19(26(3,4)35)20(28)12-22(16)31/h11,19-23,30-31,35-36H,1,7-10,12-15H2,2-6H3,(H,32,33).

What are the key properties of 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 540.65 g/mol, XLogP of 2.27, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-acetyloxy-9,11-dihydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 162869065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).