(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide

C30H51NO6 — CID 70879016

About (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide

(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide (PubChem CID 70879016) has the molecular formula C30H51NO6 and a molecular weight of 521.74 g/mol. Its IUPAC name is (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide
• PubChem CID: 70879016
• Molecular Formula: C30H51NO6
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.37
• IUPAC Name: (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](CC[C@@H](O)C[C@H](C(=O)NC[C@H]2CCCO2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C30H51NO6/c1-21(2)24(17-23-10-13-28(35-6)29(18-23)37-16-8-14-34-5)11-12-25(32)19-27(22(3)4)30(33)31-20-26-9-7-15-36-26/h10,13,18,21-22,24-27,32H,7-9,11-12,14-17,19-20H2,1-6H3,(H,31,33)/t24-,25-,26-,27+/m1/s1
• InChIKey: HFYPVRWUNGKKRX-CWTOASCOSA-N
• XLogP: 5.02
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide (CID 70879016) is (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](CC[C@@H](O)C[C@H](C(=O)NC[C@H]2CCCO2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide?

The InChIKey is HFYPVRWUNGKKRX-CWTOASCOSA-N. The full InChI is InChI=1S/C30H51NO6/c1-21(2)24(17-23-10-13-28(35-6)29(18-23)37-16-8-14-34-5)11-12-25(32)19-27(22(3)4)30(33)31-20-26-9-7-15-36-26/h10,13,18,21-22,24-27,32H,7-9,11-12,14-17,19-20H2,1-6H3,(H,31,33)/t24-,25-,26-,27+/m1/s1.

What are the key properties of (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide?

(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide has a molecular weight of 521.74 g/mol, XLogP of 5.02, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 70879016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).