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

C43H83NO10Si3 — CID 11400258

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

(3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide (PubChem CID 11400258) has the molecular formula C43H83NO10Si3 and a molecular weight of 858.39 g/mol. Its IUPAC name is (3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide.

Molecular Properties

• Compound Name: (3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide
• PubChem CID: 11400258
• Molecular Formula: C43H83NO10Si3
• Molecular Weight: 858.39 g/mol
• Exact Mass: 857.53
• IUPAC Name: (3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,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](O)CC(=O)N(C)OC)cc1
• InChI: InChI=1S/C43H83NO10Si3/c1-30(26-50-27-31-21-23-32(48-13)24-22-31)38-43(11,53-38)39(54-57(19,20)42(8,9)10)34(29-52-56(17,18)41(5,6)7)37(47)33(28-51-55(15,16)40(2,3)4)35(45)25-36(46)44(12)49-14/h21-24,30,33-35,37-39,45,47H,25-29H2,1-20H3/t30-,33+,34-,35+,37+,38+,39-,43+/m0/s1
• InChIKey: GKMWMRVCWDGGDG-PPNTZBJXSA-N
• XLogP: 8.80
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.39
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
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 (3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide?

The IUPAC name of (3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide (CID 11400258) is (3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide.

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

The canonical SMILES for (3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,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](O)CC(=O)N(C)OC)cc1.

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

The InChIKey is GKMWMRVCWDGGDG-PPNTZBJXSA-N. The full InChI is InChI=1S/C43H83NO10Si3/c1-30(26-50-27-31-21-23-32(48-13)24-22-31)38-43(11,53-38)39(54-57(19,20)42(8,9)10)34(29-52-56(17,18)41(5,6)7)37(47)33(28-51-55(15,16)40(2,3)4)35(45)25-36(46)44(12)49-14/h21-24,30,33-35,37-39,45,47H,25-29H2,1-20H3/t30-,33+,34-,35+,37+,38+,39-,43+/m0/s1.

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

(3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide has a molecular weight of 858.39 g/mol, XLogP of 8.80, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-N-methoxy-7-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-N-methylheptanamide is sourced from PubChem (CID 11400258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).