[(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate

C46H73ClO18 — CID 118260787

About [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate

[(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate (PubChem CID 118260787) has the molecular formula C46H73ClO18 and a molecular weight of 949.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate
• PubChem CID: 118260787
• Molecular Formula: C46H73ClO18
• Molecular Weight: 949.52 g/mol
• Exact Mass: 948.45
• IUPAC Name: [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate
• SMILES: CO[C@H]1[C@@H](OC)[C@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@]4(C)OC(=O)O[C@H]4[C@H](C)O3)[C@H](C)C[C@@H](C)C[C@]3(C)OC(=O)OC3(Cl)[C@H](C)[C@H](OC(=O)CC(C)C)C2C)O[C@H](C)[C@H]1OC(C)=O
• InChI: InChI=1S/C46H73ClO18/c1-21(2)16-31(49)59-35-25(6)34(24(5)20-55-41-38(54-15)37(53-14)36(28(9)57-41)58-30(11)48)61-40(50)26(7)33(60-32-19-44(12)39(29(10)56-32)62-42(51)63-44)23(4)17-22(3)18-45(13)46(47,27(35)8)65-43(52)64-45/h21-29,32-39,41H,16-20H2,1-15H3/t22-,23-,24+,25?,26-,27-,28-,29+,32+,33+,34-,35-,36-,37-,38-,39+,41-,44-,45+,46?/m1/s1
• InChIKey: HZGSZCTXAFMHBI-OSXUQAPYSA-N
• XLogP: 6.86
• TPSA: 205.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.52
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate?

The IUPAC name of [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate (CID 118260787) is [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate?

The canonical SMILES for [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate is CO[C@H]1[C@@H](OC)[C@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@]4(C)OC(=O)O[C@H]4[C@H](C)O3)[C@H](C)C[C@@H](C)C[C@]3(C)OC(=O)OC3(Cl)[C@H](C)[C@H](OC(=O)CC(C)C)C2C)O[C@H](C)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate?

The InChIKey is HZGSZCTXAFMHBI-OSXUQAPYSA-N. The full InChI is InChI=1S/C46H73ClO18/c1-21(2)16-31(49)59-35-25(6)34(24(5)20-55-41-38(54-15)37(53-14)36(28(9)57-41)58-30(11)48)61-40(50)26(7)33(60-32-19-44(12)39(29(10)56-32)62-42(51)63-44)23(4)17-22(3)18-45(13)46(47,27(35)8)65-43(52)64-45/h21-29,32-39,41H,16-20H2,1-15H3/t22-,23-,24+,25?,26-,27-,28-,29+,32+,33+,34-,35-,36-,37-,38-,39+,41-,44-,45+,46?/m1/s1.

What are the key properties of [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate?

[(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate has a molecular weight of 949.52 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,8R,9S,10R,12R,14S)-9-[[(3aS,4S,6R,7aR)-4,7a-dimethyl-2-oxo-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5-[(2S)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-1-chloro-2,4,8,10,12,14-hexamethyl-7,16-dioxo-6,15,17-trioxabicyclo[12.3.0]heptadecan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 118260787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).