methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate

C29H54O13 — CID 25231774

About methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate

methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate (PubChem CID 25231774) has the molecular formula C29H54O13 and a molecular weight of 610.74 g/mol. Its IUPAC name is methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate.

Molecular Properties

• Compound Name: methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate
• PubChem CID: 25231774
• Molecular Formula: C29H54O13
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.36
• IUPAC Name: methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate
• SMILES: CCCC[C@@H](CCCCCCCC[C@H](O)CC(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H54O13/c1-4-5-13-19(14-11-9-7-6-8-10-12-18(30)15-21(31)38-3)41-29-27(37)25(35)23(33)20(42-29)16-39-28-26(36)24(34)22(32)17(2)40-28/h17-20,22-30,32-37H,4-16H2,1-3H3/t17-,18-,19-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
• InChIKey: ACSIVUBQQIEISO-INRARKSQSA-N
• XLogP: 0.26
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate?

The IUPAC name of methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate (CID 25231774) is methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate.

What is the SMILES notation for methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate?

The canonical SMILES for methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate is CCCC[C@@H](CCCCCCCC[C@H](O)CC(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate?

The InChIKey is ACSIVUBQQIEISO-INRARKSQSA-N. The full InChI is InChI=1S/C29H54O13/c1-4-5-13-19(14-11-9-7-6-8-10-12-18(30)15-21(31)38-3)41-29-27(37)25(35)23(33)20(42-29)16-39-28-26(36)24(34)22(32)17(2)40-28/h17-20,22-30,32-37H,4-16H2,1-3H3/t17-,18-,19-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1.

What are the key properties of methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate?

methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate has a molecular weight of 610.74 g/mol, XLogP of 0.26, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,12S)-3-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadecanoate is sourced from PubChem (CID 25231774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).