(3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide

C31H53NO9Si — CID 89351703

About (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide

(3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide (PubChem CID 89351703) has the molecular formula C31H53NO9Si and a molecular weight of 611.85 g/mol. Its IUPAC name is (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide.

Molecular Properties

• Compound Name: (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide
• PubChem CID: 89351703
• Molecular Formula: C31H53NO9Si
• Molecular Weight: 611.85 g/mol
• Exact Mass: 611.35
• IUPAC Name: (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide
• SMILES: C=C[C@H]([C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1)[C@@H](O)CC(=O)N(C)OC
• InChI: InChI=1S/C31H53NO9Si/c1-11-23(25(33)16-26(34)32(6)38-8)27(35)24(19-40-42(9,10)31(3,4)5)28(36)30-29(41-30)20(2)17-39-18-21-12-14-22(37-7)15-13-21/h11-15,20,23-25,27-30,33,35-36H,1,16-19H2,2-10H3/t20-,23-,24-,25-,27+,28-,29+,30+/m0/s1
• InChIKey: COMKVHXLKPLBRC-KANVPPPTSA-N
• XLogP: 3.55
• TPSA: 130.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.85
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide?

The IUPAC name of (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide (CID 89351703) is (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide.

What is the SMILES notation for (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide?

The canonical SMILES for (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide is C=C[C@H]([C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1)[C@@H](O)CC(=O)N(C)OC.

What is the InChIKey of (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide?

The InChIKey is COMKVHXLKPLBRC-KANVPPPTSA-N. The full InChI is InChI=1S/C31H53NO9Si/c1-11-23(25(33)16-26(34)32(6)38-8)27(35)24(19-40-42(9,10)31(3,4)5)28(36)30-29(41-30)20(2)17-39-18-21-12-14-22(37-7)15-13-21/h11-15,20,23-25,27-30,33,35-36H,1,16-19H2,2-10H3/t20-,23-,24-,25-,27+,28-,29+,30+/m0/s1.

What are the key properties of (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide?

(3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide has a molecular weight of 611.85 g/mol, XLogP of 3.55, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,6S,7S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3,5,7-trihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]oxiran-2-yl]-N-methylheptanamide is sourced from PubChem (CID 89351703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).