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

C34H56O7 — CID 134525129

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

[(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate (PubChem CID 134525129) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is [(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate
• PubChem CID: 134525129
• Molecular Formula: C34H56O7
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.40
• IUPAC Name: [(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)C(C)(C)[C@]1(C)O
• InChI: InChI=1S/C34H56O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-28(36)41-30-24(3)34(40)26(31(4,5)32(30,6)38)20-25(22-35)21-33(39)27(34)19-23(2)29(33)37/h19-20,24,26-27,30,35,38-40H,7-18,21-22H2,1-6H3/t24-,26+,27-,30-,32-,33-,34-/m1/s1
• InChIKey: LZZWISQJIJIBRD-OSSDGMLMSA-N
• XLogP: 5.57
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate (CID 134525129) is [(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate.

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

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

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

The InChIKey is LZZWISQJIJIBRD-OSSDGMLMSA-N. The full InChI is InChI=1S/C34H56O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-28(36)41-30-24(3)34(40)26(31(4,5)32(30,6)38)20-25(22-35)21-33(39)27(34)19-23(2)29(33)37/h19-20,24,26-27,30,35,38-40H,7-18,21-22H2,1-6H3/t24-,26+,27-,30-,32-,33-,34-/m1/s1.

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

[(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate has a molecular weight of 576.82 g/mol, XLogP of 5.57, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,8,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-9-yl] tetradecanoate is sourced from PubChem (CID 134525129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).