[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate

C82H149N3O26 — CID 59063990

About [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate

[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate (PubChem CID 59063990) has the molecular formula C82H149N3O26 and a molecular weight of 1593.09 g/mol. Its IUPAC name is [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate
• PubChem CID: 59063990
• Molecular Formula: C82H149N3O26
• Molecular Weight: 1593.09 g/mol
• Exact Mass: 1592.04
• IUPAC Name: [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCCC(=O)NCCN[C@@H]3[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC4CC(C)(OC)C(O)C(C)O4)[C@H](C)[C@@H](OC4OC(C)CC(C)C4O)[C@](C)(O)C[C@H]3C)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C82H149N3O26/c1-26-56-81(22,97)66(89)48(10)47(9)43(5)37-77(18,95)69(109-74-62(87)41(3)35-45(7)101-74)50(12)65(53(15)72(92)105-56)108-60-40-80(21,100-25)71(55(17)104-60)111-76(94)85-32-30-28-29-31-58(86)83-33-34-84-61-44(6)38-78(19,96)70(110-75-63(88)42(4)36-46(8)102-75)51(13)64(107-59-39-79(20,99-24)68(91)54(16)103-59)52(14)73(93)106-57(27-2)82(23,98)67(90)49(61)11/h41-57,59-71,74-75,84,87-91,95-98H,26-40H2,1-25H3,(H,83,86)(H,85,94)/t41?,42?,43-,44-,45?,46?,47+,48+,49+,50+,51+,52-,53-,54?,55?,56-,57-,59?,60?,61+,62?,63?,64+,65+,66-,67-,68?,69-,70-,71?,74?,75?,77-,78-,79?,80?,81-,82-/m1/s1
• InChIKey: GTFJKYYSLDJCMC-PDKWILRDSA-N
• XLogP: 6.86
• TPSA: 406.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1593.09
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate?

The IUPAC name of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate (CID 59063990) is [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate?

The canonical SMILES for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCCC(=O)NCCN[C@@H]3[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC4CC(C)(OC)C(O)C(C)O4)[C@H](C)[C@@H](OC4OC(C)CC(C)C4O)[C@](C)(O)C[C@H]3C)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate?

The InChIKey is GTFJKYYSLDJCMC-PDKWILRDSA-N. The full InChI is InChI=1S/C82H149N3O26/c1-26-56-81(22,97)66(89)48(10)47(9)43(5)37-77(18,95)69(109-74-62(87)41(3)35-45(7)101-74)50(12)65(53(15)72(92)105-56)108-60-40-80(21,100-25)71(55(17)104-60)111-76(94)85-32-30-28-29-31-58(86)83-33-34-84-61-44(6)38-78(19,96)70(110-75-63(88)42(4)36-46(8)102-75)51(13)64(107-59-39-79(20,99-24)68(91)54(16)103-59)52(14)73(93)106-57(27-2)82(23,98)67(90)49(61)11/h41-57,59-71,74-75,84,87-91,95-98H,26-40H2,1-25H3,(H,83,86)(H,85,94)/t41?,42?,43-,44-,45?,46?,47+,48+,49+,50+,51+,52-,53-,54?,55?,56-,57-,59?,60?,61+,62?,63?,64+,65+,66-,67-,68?,69-,70-,71?,74?,75?,77-,78-,79?,80?,81-,82-/m1/s1.

What are the key properties of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate?

[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate has a molecular weight of 1593.09 g/mol, XLogP of 6.86, 23 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59063990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).