[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C107H158N2O28 — CID 159722068

About [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 159722068) has the molecular formula C107H158N2O28 and a molecular weight of 1920.43 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 159722068
• Molecular Formula: C107H158N2O28
• Molecular Weight: 1920.43 g/mol
• Exact Mass: 1919.10
• IUPAC Name: [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)C(C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]1[C@H]2C.C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)[C@H]1O
• InChI: InChI=1S/C55H81NO14.C52H77NO14/c1-17-41-33(4)45-34(5)43(69-53(9,10)70-45)31(2)29-54(11,60-15)47(68-52-46(40(56(13)14)28-32(3)62-52)66-50(58)38-24-20-18-21-25-38)35(6)44(36(7)49(57)64-41)65-42-30-55(12,61-16)48(37(8)63-42)67-51(59)39-26-22-19-23-27-39;1-15-39-31(4)42(55)32(5)41(54)29(2)27-51(9,59-13)45(67-50-44(38(53(11)12)26-30(3)61-50)65-48(57)36-22-18-16-19-23-36)33(6)43(34(7)47(56)63-39)64-40-28-52(10,60-14)46(35(8)62-40)66-49(58)37-24-20-17-21-25-37/h18-27,31-32,34-37,40-48,52H,4,17,28-30H2,1-3,5-16H3;16-25,29-30,32-35,38-46,50,54-55H,4,15,26-28H2,1-3,5-14H3/t31-,32-,34+,35?,36-,37+,40+,41-,42?,43+,44+,45+,46-,47-,48+,52?,54+,55-;29-,30-,32+,33+,34-,35+,38+,39-,40?,41+,42+,43+,44-,45-,46+,50?,51+,52-/m11/s1
• InChIKey: NADWBYKZHZDALK-AOHAGPMJSA-N
• XLogP: 15.33
• TPSA: 333.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.43
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

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 [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 159722068) is [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)C(C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]1[C@H]2C.C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)[C@H]1O.

What is the InChIKey of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is NADWBYKZHZDALK-AOHAGPMJSA-N. The full InChI is InChI=1S/C55H81NO14.C52H77NO14/c1-17-41-33(4)45-34(5)43(69-53(9,10)70-45)31(2)29-54(11,60-15)47(68-52-46(40(56(13)14)28-32(3)62-52)66-50(58)38-24-20-18-21-25-38)35(6)44(36(7)49(57)64-41)65-42-30-55(12,61-16)48(37(8)63-42)67-51(59)39-26-22-19-23-27-39;1-15-39-31(4)42(55)32(5)41(54)29(2)27-51(9,59-13)45(67-50-44(38(53(11)12)26-30(3)61-50)65-48(57)36-22-18-16-19-23-36)33(6)43(34(7)47(56)63-39)64-40-28-52(10,60-14)46(35(8)62-40)66-49(58)37-24-20-17-21-25-37/h18-27,31-32,34-37,40-48,52H,4,17,28-30H2,1-3,5-16H3;16-25,29-30,32-35,38-46,50,54-55H,4,15,26-28H2,1-3,5-14H3/t31-,32-,34+,35?,36-,37+,40+,41-,42?,43+,44+,45+,46-,47-,48+,52?,54+,55-;29-,30-,32+,33+,34-,35+,38+,39-,40?,41+,42+,43+,44-,45-,46+,50?,51+,52-/m11/s1.

What are the key properties of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 1920.43 g/mol, XLogP of 15.33, 24 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12-dihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-13-methylidene-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-7-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3-ethyl-10-methoxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 159722068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).