[(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate

C45H76N2O17 — CID 11803891

About [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate

[(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate (PubChem CID 11803891) has the molecular formula C45H76N2O17 and a molecular weight of 917.10 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate
• PubChem CID: 11803891
• Molecular Formula: C45H76N2O17
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.51
• IUPAC Name: [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate
• SMILES: CC[C@@H](OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@]1(C)C[C@@H](C)C(=O)O1)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)NC(C)=O
• InChI: InChI=1S/C45H76N2O17/c1-18-33(45(14,54)38(59-30(10)50)26(6)46-28(8)48)61-41(53)25(5)35(62-34-21-43(12,55-17)39(27(7)57-34)60-31(11)51)24(4)37(44(13)20-22(2)40(52)64-44)63-42-36(58-29(9)49)32(47(15)16)19-23(3)56-42/h22-27,32-39,42,54H,18-21H2,1-17H3,(H,46,48)/t22-,23-,24+,25-,26-,27+,32+,33-,34+,35+,36-,37-,38-,39+,42+,43-,44+,45-/m1/s1
• InChIKey: FHVCJXQNAFHAGM-RQBFUELMSA-N
• XLogP: 3.37
• TPSA: 230.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate?

The IUPAC name of [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate (CID 11803891) is [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate.

What is the SMILES notation for [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate?

The canonical SMILES for [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate is CC[C@@H](OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O1)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@]1(C)C[C@@H](C)C(=O)O1)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)NC(C)=O.

What is the InChIKey of [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate?

The InChIKey is FHVCJXQNAFHAGM-RQBFUELMSA-N. The full InChI is InChI=1S/C45H76N2O17/c1-18-33(45(14,54)38(59-30(10)50)26(6)46-28(8)48)61-41(53)25(5)35(62-34-21-43(12,55-17)39(27(7)57-34)60-31(11)51)24(4)37(44(13)20-22(2)40(52)64-44)63-42-36(58-29(9)49)32(47(15)16)19-23(3)56-42/h22-27,32-39,42,54H,18-21H2,1-17H3,(H,46,48)/t22-,23-,24+,25-,26-,27+,32+,33-,34+,35+,36-,37-,38-,39+,42+,43-,44+,45-/m1/s1.

What are the key properties of [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate?

[(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate has a molecular weight of 917.10 g/mol, XLogP of 3.37, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate is sourced from PubChem (CID 11803891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).