3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid

C28H41NO5 — CID 158367496

About 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid

3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid (PubChem CID 158367496) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid
• PubChem CID: 158367496
• Molecular Formula: C28H41NO5
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.30
• IUPAC Name: 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)NCCC(=O)O)C[C@@H]21
• InChI: InChI=1S/C28H41NO5/c1-6-7-8-9-13-27(2,3)19-16-22(30)25-20-15-18(26(33)29-14-12-24(31)32)10-11-21(20)28(4,5)34-23(25)17-19/h10,16-17,20-21,30H,6-9,11-15H2,1-5H3,(H,29,33)(H,31,32)/t20-,21-/m1/s1
• InChIKey: IXJDKSIEROEYEZ-NHCUHLMSSA-N
• XLogP: 5.82
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid (CID 158367496) is 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)NCCC(=O)O)C[C@@H]21.

What is the InChIKey of 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid?

The InChIKey is IXJDKSIEROEYEZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H41NO5/c1-6-7-8-9-13-27(2,3)19-16-22(30)25-20-15-18(26(33)29-14-12-24(31)32)10-11-21(20)28(4,5)34-23(25)17-19/h10,16-17,20-21,30H,6-9,11-15H2,1-5H3,(H,29,33)(H,31,32)/t20-,21-/m1/s1.

What are the key properties of 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid?

3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid has a molecular weight of 471.64 g/mol, XLogP of 5.82, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid is sourced from PubChem (CID 158367496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).