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

C101H138N2O24 — CID 158682231

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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 158682231) has the molecular formula C101H138N2O24 and a molecular weight of 1764.20 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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 158682231
• Molecular Formula: C101H138N2O24
• Molecular Weight: 1764.20 g/mol
• Exact Mass: 1762.96
• 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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[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(C)=C/[C@@]1(O)Cc1ccccc1
• InChI: InChI=1S/C58H79NO14.C43H59NO10/c1-14-45-58(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;1-11-34-43(49,25-31-18-14-12-15-19-31)24-27(3)35(45)26(2)23-42(7,50-10)38(29(5)36(46)30(6)39(47)52-34)54-41-37(33(44(8)9)22-28(4)51-41)53-40(48)32-20-16-13-17-21-32/h15-29,32,35,37-40,44-46,48-51,55,64H,14,30-31,33-34H2,1-13H3;12-21,24,26,28-30,33-34,37-38,41,49H,11,22-23,25H2,1-10H3/b36-32+;27-24+/t35-,37-,38+,39-,40+,44+,45-,46?,48+,49-,50-,51+,55?,56+,57-,58-;26-,28-,29+,30-,33+,34-,37-,38-,41?,42+,43-/m11/s1
• InChIKey: IFGXFLNDIIIIEU-GNIUATTKSA-N
• XLogP: 14.10
• TPSA: 312.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.20
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 158682231) 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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)C(=O)[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(C)=C/[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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is IFGXFLNDIIIIEU-GNIUATTKSA-N. The full InChI is InChI=1S/C58H79NO14.C43H59NO10/c1-14-45-58(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;1-11-34-43(49,25-31-18-14-12-15-19-31)24-27(3)35(45)26(2)23-42(7,50-10)38(29(5)36(46)30(6)39(47)52-34)54-41-37(33(44(8)9)22-28(4)51-41)53-40(48)32-20-16-13-17-21-32/h15-29,32,35,37-40,44-46,48-51,55,64H,14,30-31,33-34H2,1-13H3;12-21,24,26,28-30,33-34,37-38,41,49H,11,22-23,25H2,1-10H3/b36-32+;27-24+/t35-,37-,38+,39-,40+,44+,45-,46?,48+,49-,50-,51+,55?,56+,57-,58-;26-,28-,29+,30-,33+,34-,37-,38-,41?,42+,43-/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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 1764.20 g/mol, XLogP of 14.10, 23 rotatable bonds, 2 hydrogen bond donors, and 26 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,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 158682231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).