methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate

C49H86O19 — CID 163032812

About methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate

methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate (PubChem CID 163032812) has the molecular formula C49H86O19 and a molecular weight of 979.21 g/mol. Its IUPAC name is methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate.

Molecular Properties

• Compound Name: methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate
• PubChem CID: 163032812
• Molecular Formula: C49H86O19
• Molecular Weight: 979.21 g/mol
• Exact Mass: 978.58
• IUPAC Name: methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate
• SMILES: CCCCC[C@H](CCCCCCCCCC(=O)OC)O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]4O[C@H](C(C)C)O[C@H]34)[C@@H](O)[C@@H]2O)[C@H]2O[C@H](C(C)C)O[C@H]12
• InChI: InChI=1S/C49H86O19/c1-11-12-18-21-30(22-19-16-14-13-15-17-20-23-31(50)56-10)61-48-42-40(65-44(67-42)24(2)3)38(28(8)59-48)64-47-36(55)34(53)37(27(7)58-47)62-49-43-41(66-45(68-43)25(4)5)39(29(9)60-49)63-46-35(54)33(52)32(51)26(6)57-46/h24-30,32-49,51-55H,11-23H2,1-10H3/t26-,27-,28-,29-,30+,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+/m0/s1
• InChIKey: FXLSUYDBZADASG-RFGQYLMQSA-N
• XLogP: 4.11
• TPSA: 238.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.21
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate?

The IUPAC name of methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate (CID 163032812) is methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate.

What is the SMILES notation for methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate?

The canonical SMILES for methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate is CCCCC[C@H](CCCCCCCCCC(=O)OC)O[C@H]1O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]4O[C@H](C(C)C)O[C@H]34)[C@@H](O)[C@@H]2O)[C@H]2O[C@H](C(C)C)O[C@H]12.

What is the InChIKey of methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate?

The InChIKey is FXLSUYDBZADASG-RFGQYLMQSA-N. The full InChI is InChI=1S/C49H86O19/c1-11-12-18-21-30(22-19-16-14-13-15-17-20-23-31(50)56-10)61-48-42-40(65-44(67-42)24(2)3)38(28(8)59-48)64-47-36(55)34(53)37(27(7)58-47)62-49-43-41(66-45(68-43)25(4)5)39(29(9)60-49)63-46-35(54)33(52)32(51)26(6)57-46/h24-30,32-49,51-55H,11-23H2,1-10H3/t26-,27-,28-,29-,30+,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+/m0/s1.

What are the key properties of methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate?

methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate has a molecular weight of 979.21 g/mol, XLogP of 4.11, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11R)-11-[[(2S,3aS,4S,6S,7S,7aR)-7-[(2R,3S,4S,5R,6S)-5-[[(2S,3aS,4R,6S,7S,7aR)-6-methyl-2-propan-2-yl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate is sourced from PubChem (CID 163032812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).