(3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide

C49H97NO10Si4 — CID 159642875

About (3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide

(3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide (PubChem CID 159642875) has the molecular formula C49H97NO10Si4 and a molecular weight of 972.66 g/mol. Its IUPAC name is (3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide.

Molecular Properties

• Compound Name: (3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide
• PubChem CID: 159642875
• Molecular Formula: C49H97NO10Si4
• Molecular Weight: 972.66 g/mol
• Exact Mass: 971.62
• IUPAC Name: (3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide
• SMILES: COc1ccc(COC[C@H](C)[C@H]2O[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](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)cc1
• InChI: InChI=1S/C49H97NO10Si4/c1-35(31-55-32-36-26-28-37(53-16)29-27-36)43-49(14,58-43)44(60-64(24,25)48(11,12)13)39(34-57-62(20,21)46(5,6)7)42(52)38(33-56-61(18,19)45(2,3)4)40(30-41(51)50(15)54-17)59-63(22,23)47(8,9)10/h26-29,35,38-40,42-44,52H,30-34H2,1-25H3/t35-,38-,39-,40-,42+,43+,44-,49-/m0/s1
• InChIKey: UKQPMOAMQJGYEC-LQAQWOSRSA-N
• XLogP: 11.83
• TPSA: 117.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.66
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide?

The IUPAC name of (3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide (CID 159642875) is (3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide.

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

The canonical SMILES for (3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide is COc1ccc(COC[C@H](C)[C@H]2O[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](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)cc1.

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

The InChIKey is UKQPMOAMQJGYEC-LQAQWOSRSA-N. The full InChI is InChI=1S/C49H97NO10Si4/c1-35(31-55-32-36-26-28-37(53-16)29-27-36)43-49(14,58-43)44(60-64(24,25)48(11,12)13)39(34-57-62(20,21)46(5,6)7)42(52)38(33-56-61(18,19)45(2,3)4)40(30-41(51)50(15)54-17)59-63(22,23)47(8,9)10/h26-29,35,38-40,42-44,52H,30-34H2,1-25H3/t35-,38-,39-,40-,42+,43+,44-,49-/m0/s1.

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

(3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide has a molecular weight of 972.66 g/mol, XLogP of 11.83, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,6S,7S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-N-methoxy-7-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide is sourced from PubChem (CID 159642875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).