methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate

C33H55NO7 — CID 70334281

About methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 70334281) has the molecular formula C33H55NO7 and a molecular weight of 577.80 g/mol. Its IUPAC name is methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 70334281
• Molecular Formula: C33H55NO7
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.40
• IUPAC Name: methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate
• SMILES: COCCCOc1cc(C[C@@H](CC[C@@H](O)C[C@H](C(=O)NC2(C(=O)OC)CCCCC2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C33H55NO7/c1-23(2)26(20-25-12-15-29(39-6)30(21-25)41-19-11-18-38-5)13-14-27(35)22-28(24(3)4)31(36)34-33(32(37)40-7)16-9-8-10-17-33/h12,15,21,23-24,26-28,35H,8-11,13-14,16-20,22H2,1-7H3,(H,34,36)/t26-,27-,28+/m1/s1
• InChIKey: SLSPSTPBAIZTTP-FCEKVYKBSA-N
• XLogP: 5.72
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate (CID 70334281) is methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate is COCCCOc1cc(C[C@@H](CC[C@@H](O)C[C@H](C(=O)NC2(C(=O)OC)CCCCC2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate?

The InChIKey is SLSPSTPBAIZTTP-FCEKVYKBSA-N. The full InChI is InChI=1S/C33H55NO7/c1-23(2)26(20-25-12-15-29(39-6)30(21-25)41-19-11-18-38-5)13-14-27(35)22-28(24(3)4)31(36)34-33(32(37)40-7)16-9-8-10-17-33/h12,15,21,23-24,26-28,35H,8-11,13-14,16-20,22H2,1-7H3,(H,34,36)/t26-,27-,28+/m1/s1.

What are the key properties of methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate?

methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 577.80 g/mol, XLogP of 5.72, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[(2S,4R,7R)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 70334281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).