10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

C39H60O11 — CID 56657492

About 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid (PubChem CID 56657492) has the molecular formula C39H60O11 and a molecular weight of 704.90 g/mol. Its IUPAC name is 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 56657492
• Molecular Formula: C39H60O11
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.41
• IUPAC Name: 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
• SMILES: CC(=O)OC1CC(O)C2(C)C(CCC3(C)C2CC=C2C4CC(C)(C(=O)O)CCC4(C)CCC23C)C1COC1OC(C)C(OC(C)=O)C(O)C1O
• InChI: InChI=1S/C39H60O11/c1-20-32(50-22(3)41)30(43)31(44)33(48-20)47-19-23-24-11-12-38(7)28(39(24,8)29(42)17-27(23)49-21(2)40)10-9-25-26-18-36(5,34(45)46)14-13-35(26,4)15-16-37(25,38)6/h9,20,23-24,26-33,42-44H,10-19H2,1-8H3,(H,45,46)
• InChIKey: AUVNLMMLRDVTKY-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid (CID 56657492) is 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid.

What is the SMILES notation for 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid?

The canonical SMILES for 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid is CC(=O)OC1CC(O)C2(C)C(CCC3(C)C2CC=C2C4CC(C)(C(=O)O)CCC4(C)CCC23C)C1COC1OC(C)C(OC(C)=O)C(O)C1O.

What is the InChIKey of 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid?

The InChIKey is AUVNLMMLRDVTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O11/c1-20-32(50-22(3)41)30(43)31(44)33(48-20)47-19-23-24-11-12-38(7)28(39(24,8)29(42)17-27(23)49-21(2)40)10-9-25-26-18-36(5,34(45)46)14-13-35(26,4)15-16-37(25,38)6/h9,20,23-24,26-33,42-44H,10-19H2,1-8H3,(H,45,46).

What are the key properties of 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid?

10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid has a molecular weight of 704.90 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-acetyloxy-9-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-12-hydroxy-2,4a,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 56657492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).