(3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate

C54H74N2O23Si-2 — CID 6917094

About (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate

(3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 6917094) has the molecular formula C54H74N2O23Si-2 and a molecular weight of 1147.26 g/mol. Its IUPAC name is (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate
• PubChem CID: 6917094
• Molecular Formula: C54H74N2O23Si-2
• Molecular Weight: 1147.26 g/mol
• Exact Mass: 1146.45
• IUPAC Name: (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate
• SMILES: C=CCO[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2OC(C(=O)[O-])C(O[C@@H]3OC4COC(c5ccccc5)O[C@@H]4[C@H](O[C@@H]4OC(C(=O)[O-])[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)C1NC(C)=O
• InChI: InChI=1S/C54H76N2O23Si/c1-11-22-67-49-31(55-25(2)57)39(37-29(70-49)23-68-47(72-37)27-18-14-12-15-19-27)74-51-35(61)33(59)41(43(77-51)45(63)64)76-50-32(56-26(3)58)40(38-30(71-50)24-69-48(73-38)28-20-16-13-17-21-28)75-52-36(62)34(60)42(44(78-52)46(65)66)79-80(10,53(4,5)6)54(7,8)9/h11-21,29-44,47-52,59-62H,1,22-24H2,2-10H3,(H,55,57)(H,56,58)(H,63,64)(H,65,66)/p-2/t29?,30?,31?,32?,33-,34-,35?,36?,37+,38+,39-,40-,41?,42+,43?,44?,47?,48?,49-,50+,51-,52-/m1/s1
• InChIKey: STAMIXDOFOMRKN-LDDWLEHXSA-L
• XLogP: -1.01
• TPSA: 339.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.26
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate?

The IUPAC name of (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate (CID 6917094) is (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate.

What is the SMILES notation for (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate?

The canonical SMILES for (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate is C=CCO[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O[C@@H]2OC(C(=O)[O-])C(O[C@@H]3OC4COC(c5ccccc5)O[C@@H]4[C@H](O[C@@H]4OC(C(=O)[O-])[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)C1NC(C)=O.

What is the InChIKey of (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate?

The InChIKey is STAMIXDOFOMRKN-LDDWLEHXSA-L. The full InChI is InChI=1S/C54H76N2O23Si/c1-11-22-67-49-31(55-25(2)57)39(37-29(70-49)23-68-47(72-37)27-18-14-12-15-19-27)74-51-35(61)33(59)41(43(77-51)45(63)64)76-50-32(56-26(3)58)40(38-30(71-50)24-69-48(73-38)28-20-16-13-17-21-28)75-52-36(62)34(60)42(44(78-52)46(65)66)79-80(10,53(4,5)6)54(7,8)9/h11-21,29-44,47-52,59-62H,1,22-24H2,2-10H3,(H,55,57)(H,56,58)(H,63,64)(H,65,66)/p-2/t29?,30?,31?,32?,33-,34-,35?,36?,37+,38+,39-,40-,41?,42+,43?,44?,47?,48?,49-,50+,51-,52-/m1/s1.

What are the key properties of (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate?

(3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 1147.26 g/mol, XLogP of -1.01, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 6917094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).