[(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

C52H87N3O13 — CID 10284670

About [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

[(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 10284670) has the molecular formula C52H87N3O13 and a molecular weight of 962.28 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• PubChem CID: 10284670
• Molecular Formula: C52H87N3O13
• Molecular Weight: 962.28 g/mol
• Exact Mass: 961.62
• IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
• SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)C(O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCc2ccccc2)C[C@@H](C)[C@@H](N(C)C)/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C52H87N3O13/c1-32(2)28-42(57)66-50-36(6)63-44(31-52(50,8)60)67-47-35(5)64-51(46(59)45(47)54(11)12)68-48-39(25-27-55(13)26-19-23-38-21-16-15-17-22-38)29-33(3)40(53(9)10)24-18-20-34(4)62-43(58)30-41(49(48)61-14)65-37(7)56/h15-18,21-22,24,32-36,39-41,44-51,59-60H,19-20,23,25-31H2,1-14H3/b24-18+/t33-,34-,35-,36+,39+,40+,41-,44+,45-,46-,47?,48+,49+,50+,51+,52-/m1/s1
• InChIKey: IVNJRHNIGVTMDO-SVIKISQKSA-N
• XLogP: 5.39
• TPSA: 175.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.28
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The IUPAC name of [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 10284670) is [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The canonical SMILES for [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)C(O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCc2ccccc2)C[C@@H](C)[C@@H](N(C)C)/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

The InChIKey is IVNJRHNIGVTMDO-SVIKISQKSA-N. The full InChI is InChI=1S/C52H87N3O13/c1-32(2)28-42(57)66-50-36(6)63-44(31-52(50,8)60)67-47-35(5)64-51(46(59)45(47)54(11)12)68-48-39(25-27-55(13)26-19-23-38-21-16-15-17-22-38)29-33(3)40(53(9)10)24-18-20-34(4)62-43(58)30-41(49(48)61-14)65-37(7)56/h15-18,21-22,24,32-36,39-41,44-51,59-60H,19-20,23,25-31H2,1-14H3/b24-18+/t33-,34-,35-,36+,39+,40+,41-,44+,45-,46-,47?,48+,49+,50+,51+,52-/m1/s1.

What are the key properties of [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?

[(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 962.28 g/mol, XLogP of 5.39, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6S)-6-[(2R,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-7-[2-[methyl(3-phenylpropyl)amino]ethyl]-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 10284670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).