Amphidinolide E

C₃₀H₄₄O₆ — CID 101181995

About Amphidinolide E

Amphidinolide E (PubChem CID 101181995) has the molecular formula C₃₀H₄₄O₆ and a molecular weight of 500.68 g/mol. Its IUPAC name is (1S,2R,3R,6R,7Z,9Z,11R,12R,13Z,17S)-2,11,12-trihydroxy-6-methyl-3-[(2R,5E)-8-methyl-4-methylidenenona-5,8-dien-2-yl]-4,20-dioxabicyclo[15.2.1]icosa-7,9,13-trien-5-one.

Molecular Properties

• Compound Name: Amphidinolide E
• PubChem CID: 101181995
• Molecular Formula: C₃₀H₄₄O₆
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: (1S,2R,3R,6R,7Z,9Z,11R,12R,13Z,17S)-2,11,12-trihydroxy-6-methyl-3-[(2R,5E)-8-methyl-4-methylidenenona-5,8-dien-2-yl]-4,20-dioxabicyclo[15.2.1]icosa-7,9,13-trien-5-one
• SMILES: C=C(C)C/C=C/C(=C)C[C@@H](C)[C@H]1OC(=O)[C@H](C)/C=C\C=C/[C@@H](O)[C@H](O)/C=C\CC[C@H]2CC[C@H](O2)[C@H]1O
• InChI: InChI=1S/C30H44O6/c1-20(2)11-10-12-21(3)19-23(5)29-28(33)27-18-17-24(35-27)14-7-9-16-26(32)25(31)15-8-6-13-22(4)30(34)36-29/h6,8-10,12-13,15-16,22-29,31-33H,1,3,7,11,14,17-19H2,2,4-5H3/b12-10+,13-6-,15-8-,16-9-/t22-,23-,24+,25-,26-,27+,28-,29-/m1/s1
• InChIKey: JGRAKHHMDYESEH-CRVPJHTMSA-N
• XLogP: 4.73
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Amphidinolide E?

The IUPAC name of Amphidinolide E (CID 101181995) is (1S,2R,3R,6R,7Z,9Z,11R,12R,13Z,17S)-2,11,12-trihydroxy-6-methyl-3-[(2R,5E)-8-methyl-4-methylidenenona-5,8-dien-2-yl]-4,20-dioxabicyclo[15.2.1]icosa-7,9,13-trien-5-one.

What is the SMILES notation for Amphidinolide E?

The canonical SMILES for Amphidinolide E is C=C(C)C/C=C/C(=C)C[C@@H](C)[C@H]1OC(=O)[C@H](C)/C=C\C=C/[C@@H](O)[C@H](O)/C=C\CC[C@H]2CC[C@H](O2)[C@H]1O.

What is the InChIKey of Amphidinolide E?

The InChIKey is JGRAKHHMDYESEH-CRVPJHTMSA-N. The full InChI is InChI=1S/C30H44O6/c1-20(2)11-10-12-21(3)19-23(5)29-28(33)27-18-17-24(35-27)14-7-9-16-26(32)25(31)15-8-6-13-22(4)30(34)36-29/h6,8-10,12-13,15-16,22-29,31-33H,1,3,7,11,14,17-19H2,2,4-5H3/b12-10+,13-6-,15-8-,16-9-/t22-,23-,24+,25-,26-,27+,28-,29-/m1/s1.

What are the key properties of Amphidinolide E?

Amphidinolide E has a molecular weight of 500.68 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Amphidinolide E is sourced from PubChem (CID 101181995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101181995 — identifiers, structure, computed properties (public domain)

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