(3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide

C43H89NO8Si4 — CID 161026598

About (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide

(3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide (PubChem CID 161026598) has the molecular formula C43H89NO8Si4 and a molecular weight of 860.53 g/mol. Its IUPAC name is (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide.

Molecular Properties

• Compound Name: (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide
• PubChem CID: 161026598
• Molecular Formula: C43H89NO8Si4
• Molecular Weight: 860.53 g/mol
• Exact Mass: 859.57
• IUPAC Name: (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide
• SMILES: C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CC(=O)N(C)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C43H89NO8Si4/c1-26-27-31(2)37-43(15,50-37)38(52-56(24,25)42(12,13)14)33(30-49-54(20,21)40(6,7)8)36(46)32(29-48-53(18,19)39(3,4)5)34(28-35(45)44(16)47-17)51-55(22,23)41(9,10)11/h26-27,31-34,37-38H,28-30H2,1-25H3/b27-26-/t31-,32+,33-,34-,37+,38-,43-/m0/s1
• InChIKey: TZBFXEPUSQTVGW-MXJJUKHBSA-N
• XLogP: 11.39
• TPSA: 96.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.53
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide?

The IUPAC name of (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide (CID 161026598) is (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide.

What is the SMILES notation for (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide?

The canonical SMILES for (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide is C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](CC(=O)N(C)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide?

The InChIKey is TZBFXEPUSQTVGW-MXJJUKHBSA-N. The full InChI is InChI=1S/C43H89NO8Si4/c1-26-27-31(2)37-43(15,50-37)38(52-56(24,25)42(12,13)14)33(30-49-54(20,21)40(6,7)8)36(46)32(29-48-53(18,19)39(3,4)5)34(28-35(45)44(16)47-17)51-55(22,23)41(9,10)11/h26-27,31-34,37-38H,28-30H2,1-25H3/b27-26-/t31-,32+,33-,34-,37+,38-,43-/m0/s1.

What are the key properties of (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide?

(3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide has a molecular weight of 860.53 g/mol, XLogP of 11.39, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methyl-7-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5-oxoheptanamide is sourced from PubChem (CID 161026598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).