[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate

C52H95NO14SSi2 — CID 10701292

About [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate (PubChem CID 10701292) has the molecular formula C52H95NO14SSi2 and a molecular weight of 1046.56 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate
• PubChem CID: 10701292
• Molecular Formula: C52H95NO14SSi2
• Molecular Weight: 1046.56 g/mol
• Exact Mass: 1045.60
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate
• SMILES: CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@H]4CC(O[Si](C)(C)C(C)(C)C)O[C@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C4)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OCSC
• InChI: InChI=1S/C52H95NO14SSi2/c1-21-39(54)63-48-35(5)60-42(30-52(48,12)58-31-68-16)64-45-34(4)61-49(44(56)43(45)53(13)14)65-46-36-27-32(2)37(66-69(17,18)50(6,7)8)26-24-22-23-25-33(3)59-40(55)29-38(47(46)57-15)62-41(28-36)67-70(19,20)51(9,10)11/h22-24,26,32-38,41-49,56H,21,25,27-31H2,1-20H3/b23-22+,26-24+/t32-,33-,34-,35+,36-,37+,38-,41?,42+,43-,44-,45-,46+,47+,48+,49+,52-/m1/s1
• InChIKey: MQEQQMLEVDMHQG-DLTJXSCZSA-N
• XLogP: 9.37
• TPSA: 159.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.56
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate (CID 10701292) is [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate is CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@H]4CC(O[Si](C)(C)C(C)(C)C)O[C@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C4)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OCSC.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate?

The InChIKey is MQEQQMLEVDMHQG-DLTJXSCZSA-N. The full InChI is InChI=1S/C52H95NO14SSi2/c1-21-39(54)63-48-35(5)60-42(30-52(48,12)58-31-68-16)64-45-34(4)61-49(44(56)43(45)53(13)14)65-46-36-27-32(2)37(66-69(17,18)50(6,7)8)26-24-22-23-25-33(3)59-40(55)29-38(47(46)57-15)62-41(28-36)67-70(19,20)51(9,10)11/h22-24,26,32-38,41-49,56H,21,25,27-31H2,1-20H3/b23-22+,26-24+/t32-,33-,34-,35+,36-,37+,38-,41?,42+,43-,44-,45-,46+,47+,48+,49+,52-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate?

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate has a molecular weight of 1046.56 g/mol, XLogP of 9.37, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,5R,7E,9E,11R,12R,14R,18S,19S)-11,16-bis[[tert-butyl(dimethyl)silyl]oxy]-18-methoxy-5,12-dimethyl-3-oxo-4,17-dioxabicyclo[12.3.2]nonadeca-7,9-dien-19-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyl-4-(methylsulfanylmethoxy)oxan-3-yl] propanoate is sourced from PubChem (CID 10701292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).