(4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine

C45H81NO — CID 130459198

About (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine

(4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine (PubChem CID 130459198) has the molecular formula C45H81NO and a molecular weight of 652.15 g/mol. Its IUPAC name is (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine.

Molecular Properties

• Compound Name: (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine
• PubChem CID: 130459198
• Molecular Formula: C45H81NO
• Molecular Weight: 652.15 g/mol
• Exact Mass: 651.63
• IUPAC Name: (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CC[C@@H]2CC[C@@H](N)C[C@@H]2O1
• InChI: InChI=1S/C45H81NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-45(40-37-42-35-36-43(46)41-44(42)47-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42-44H,3-10,15-16,21-41,46H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t42-,43+,44-/m0/s1
• InChIKey: GGAFWFVSSRLCTD-WIPOOBELSA-N
• XLogP: 14.44
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.15
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine?

The IUPAC name of (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine (CID 130459198) is (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine.

What is the SMILES notation for (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine?

The canonical SMILES for (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CC[C@@H]2CC[C@@H](N)C[C@@H]2O1.

What is the InChIKey of (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine?

The InChIKey is GGAFWFVSSRLCTD-WIPOOBELSA-N. The full InChI is InChI=1S/C45H81NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-45(40-37-42-35-36-43(46)41-44(42)47-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42-44H,3-10,15-16,21-41,46H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t42-,43+,44-/m0/s1.

What are the key properties of (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine?

(4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine has a molecular weight of 652.15 g/mol, XLogP of 14.44, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,8aS)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,4,4a,5,6,7,8,8a-octahydrochromen-7-amine is sourced from PubChem (CID 130459198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).