[(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

C37H56O8 — CID 162898627

About [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

[(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate (PubChem CID 162898627) has the molecular formula C37H56O8 and a molecular weight of 628.85 g/mol. Its IUPAC name is [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate.

Molecular Properties

• Compound Name: [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
• PubChem CID: 162898627
• Molecular Formula: C37H56O8
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.40
• IUPAC Name: [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)\C=C\C=C(/C)[C@H](CC=C(C)C)O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)C(=O)C[C@@H]23)C1(C)C
• InChI: InChI=1S/C37H56O8/c1-21(2)13-14-27(45-34-33(42)32(41)26(40)20-43-34)22(3)11-10-12-23(4)31-25(39)19-29-36(8)18-16-30(44-24(5)38)35(6,7)28(36)15-17-37(29,31)9/h10-13,26-30,32-34,40-42H,14-20H2,1-9H3/b12-10+,22-11+,31-23-/t26-,27+,28+,29+,30-,32-,33-,34-,36+,37+/m1/s1
• InChIKey: DIFMBIWQHJHMSC-KITYKYSESA-N
• XLogP: 5.75
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate?

The IUPAC name of [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate (CID 162898627) is [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate.

What is the SMILES notation for [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate?

The canonical SMILES for [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)\C=C\C=C(/C)[C@H](CC=C(C)C)O[C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)C(=O)C[C@@H]23)C1(C)C.

What is the InChIKey of [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate?

The InChIKey is DIFMBIWQHJHMSC-KITYKYSESA-N. The full InChI is InChI=1S/C37H56O8/c1-21(2)13-14-27(45-34-33(42)32(41)26(40)20-43-34)22(3)11-10-12-23(4)31-25(39)19-29-36(8)18-16-30(44-24(5)38)35(6,7)28(36)15-17-37(29,31)9/h10-13,26-30,32-34,40-42H,14-20H2,1-9H3/b12-10+,22-11+,31-23-/t26-,27+,28+,29+,30-,32-,33-,34-,36+,37+/m1/s1.

What are the key properties of [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate?

[(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate has a molecular weight of 628.85 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E,7S)-6,10-dimethyl-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate is sourced from PubChem (CID 162898627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).