(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide

C33H62N2O7 — CID 59716387

About (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide

(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide (PubChem CID 59716387) has the molecular formula C33H62N2O7 and a molecular weight of 598.87 g/mol. Its IUPAC name is (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide.

Molecular Properties

• Compound Name: (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide
• PubChem CID: 59716387
• Molecular Formula: C33H62N2O7
• Molecular Weight: 598.87 g/mol
• Exact Mass: 598.46
• IUPAC Name: (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide
• SMILES: CCCCCCCCCCCCCCO[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)N(C)C1
• InChI: InChI=1S/C33H62N2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-42-25-19-20-26(32(40)35(5)24-25)34-31(39)30(41-6)29(38)28(37)27(36)21-22-33(2,3)4/h21-22,25-30,36-38H,7-20,23-24H2,1-6H3,(H,34,39)/b22-21+/t25-,26-,27+,28-,29+,30+/m0/s1
• InChIKey: YDPNKLYEAPUFMO-SMTARGDKSA-N
• XLogP: 4.51
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide?

The IUPAC name of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide (CID 59716387) is (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide.

What is the SMILES notation for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide?

The canonical SMILES for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide is CCCCCCCCCCCCCCO[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)N(C)C1.

What is the InChIKey of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide?

The InChIKey is YDPNKLYEAPUFMO-SMTARGDKSA-N. The full InChI is InChI=1S/C33H62N2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-42-25-19-20-26(32(40)35(5)24-25)34-31(39)30(41-6)29(38)28(37)27(36)21-22-33(2,3)4/h21-22,25-30,36-38H,7-20,23-24H2,1-6H3,(H,34,39)/b22-21+/t25-,26-,27+,28-,29+,30+/m0/s1.

What are the key properties of (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide?

(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide has a molecular weight of 598.87 g/mol, XLogP of 4.51, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide is sourced from PubChem (CID 59716387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).