[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate

C34H56O6 — CID 134525140

About [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate

[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate (PubChem CID 134525140) has the molecular formula C34H56O6 and a molecular weight of 560.82 g/mol. Its IUPAC name is [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate
• PubChem CID: 134525140
• Molecular Formula: C34H56O6
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.41
• IUPAC Name: [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@]1(C)C[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)C1(C)C
• InChI: InChI=1S/C34H56O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(36)40-32(6)21-25(3)34(39)27(31(32,4)5)20-26(23-35)22-33(38)28(34)19-24(2)30(33)37/h19-20,25,27-28,35,38-39H,7-18,21-23H2,1-6H3/t25-,27+,28-,32-,33-,34-/m1/s1
• InChIKey: ARWPSWOIGVNEKF-JNNVOXGASA-N
• XLogP: 6.60
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate?

The IUPAC name of [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate (CID 134525140) is [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate.

What is the SMILES notation for [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate?

The canonical SMILES for [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@]1(C)C[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)C1(C)C.

What is the InChIKey of [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate?

The InChIKey is ARWPSWOIGVNEKF-JNNVOXGASA-N. The full InChI is InChI=1S/C34H56O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(36)40-32(6)21-25(3)34(39)27(31(32,4)5)20-26(23-35)22-33(38)28(34)19-24(2)30(33)37/h19-20,25,27-28,35,38-39H,7-18,21-23H2,1-6H3/t25-,27+,28-,32-,33-,34-/m1/s1.

What are the key properties of [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate?

[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate has a molecular weight of 560.82 g/mol, XLogP of 6.60, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate is sourced from PubChem (CID 134525140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).