[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C117H162N2O31S — CID 158380517

About [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 158380517) has the molecular formula C117H162N2O31S and a molecular weight of 2124.63 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 158380517
• Molecular Formula: C117H162N2O31S
• Molecular Weight: 2124.63 g/mol
• Exact Mass: 2123.09
• IUPAC Name: [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=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(=O)/C(C)=C/[C@@]1(O)Cc1ccccc1.CC[C@H]1OC(=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(=O)[C@H](C)[C@H](OS(C)(=O)=O)[C@@]1(O)Cc1ccccc1
• InChI: InChI=1S/C59H83NO17S.C58H79NO14/c1-15-45-59(65,33-41-25-19-16-20-26-41)51(77-78(14,66)67)37(4)47(61)35(2)32-57(8,68-12)50(76-56-49(44(60(10)11)31-36(3)70-56)74-54(63)42-27-21-17-22-28-42)38(5)48(39(6)53(62)72-45)73-46-34-58(9,69-13)52(40(7)71-46)75-55(64)43-29-23-18-24-30-43;1-14-45-58(64,33-41-24-18-15-19-25-41)32-36(3)47(60)35(2)31-56(8,65-12)50(73-55-49(44(59(10)11)30-37(4)67-55)71-53(62)42-26-20-16-21-27-42)38(5)48(39(6)52(61)69-45)70-46-34-57(9,66-13)51(40(7)68-46)72-54(63)43-28-22-17-23-29-43/h16-30,35-40,44-46,48-52,56,65H,15,31-34H2,1-14H3;15-29,32,35,37-40,44-46,48-51,55,64H,14,30-31,33-34H2,1-13H3/b;36-32+/t35-,36-,37+,38+,39-,40+,44+,45-,46?,48+,49-,50-,51+,52+,56?,57+,58-,59-;35-,37-,38+,39-,40+,44+,45-,46?,48+,49-,50-,51+,55?,56+,57-,58-/m11/s1
• InChIKey: GVSRRFJHNCWSNJ-OWHDOCAISA-N
• XLogP: 15.72
• TPSA: 393.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.63
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 158380517) is [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-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,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=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(=O)/C(C)=C/[C@@]1(O)Cc1ccccc1.CC[C@H]1OC(=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(=O)[C@H](C)[C@H](OS(C)(=O)=O)[C@@]1(O)Cc1ccccc1.

What is the InChIKey of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is GVSRRFJHNCWSNJ-OWHDOCAISA-N. The full InChI is InChI=1S/C59H83NO17S.C58H79NO14/c1-15-45-59(65,33-41-25-19-16-20-26-41)51(77-78(14,66)67)37(4)47(61)35(2)32-57(8,68-12)50(76-56-49(44(60(10)11)31-36(3)70-56)74-54(63)42-27-21-17-22-28-42)38(5)48(39(6)53(62)72-45)73-46-34-58(9,69-13)52(40(7)71-46)75-55(64)43-29-23-18-24-30-43;1-14-45-58(64,33-41-24-18-15-19-25-41)32-36(3)47(60)35(2)31-56(8,65-12)50(73-55-49(44(59(10)11)30-37(4)67-55)71-53(62)42-26-20-16-21-27-42)38(5)48(39(6)52(61)69-45)70-46-34-57(9,66-13)51(40(7)68-46)72-54(63)43-28-22-17-23-29-43/h16-30,35-40,44-46,48-52,56,65H,15,31-34H2,1-14H3;15-29,32,35,37-40,44-46,48-51,55,64H,14,30-31,33-34H2,1-13H3/b;36-32+/t35-,36-,37+,38+,39-,40+,44+,45-,46?,48+,49-,50-,51+,52+,56?,57+,58-,59-;35-,37-,38+,39-,40+,44+,45-,46?,48+,49-,50-,51+,55?,56+,57-,58-/m11/s1.

What are the key properties of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 2124.63 g/mol, XLogP of 15.72, 30 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-12-methylsulfonyloxy-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 158380517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).