3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide

C55H91N3O15 — CID 25152702

About 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide

3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide (PubChem CID 25152702) has the molecular formula C55H91N3O15 and a molecular weight of 1034.34 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide
• PubChem CID: 25152702
• Molecular Formula: C55H91N3O15
• Molecular Weight: 1034.34 g/mol
• Exact Mass: 1033.65
• IUPAC Name: 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)CCC(=O)NCCCOc3ccc(C4=CCN(C)CC4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C55H91N3O15/c1-15-42-55(10,65)48(62)34(4)45(60)32(2)30-54(9,67-14)50(35(5)47(36(6)51(64)71-42)72-44-31-53(8,66-13)49(63)37(7)70-44)73-52-46(61)41(29-33(3)69-52)58(12)27-23-43(59)56-24-16-28-68-40-19-17-38(18-20-40)39-21-25-57(11)26-22-39/h17-21,32-37,41-42,44,46-50,52,61-63,65H,15-16,22-31H2,1-14H3,(H,56,59)/t32-,33-,34+,35+,36-,37+,41+,42-,44+,46-,47+,48-,49+,50-,52-,53-,54-,55-/m1/s1
• InChIKey: NCWNJNXAXZIYCS-CNVBUEJDSA-N
• XLogP: 4.50
• TPSA: 224.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.34
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide?

The IUPAC name of 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide (CID 25152702) is 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide.

What is the SMILES notation for 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide?

The canonical SMILES for 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)CCC(=O)NCCCOc3ccc(C4=CCN(C)CC4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide?

The InChIKey is NCWNJNXAXZIYCS-CNVBUEJDSA-N. The full InChI is InChI=1S/C55H91N3O15/c1-15-42-55(10,65)48(62)34(4)45(60)32(2)30-54(9,67-14)50(35(5)47(36(6)51(64)71-42)72-44-31-53(8,66-13)49(63)37(7)70-44)73-52-46(61)41(29-33(3)69-52)58(12)27-23-43(59)56-24-16-28-68-40-19-17-38(18-20-40)39-21-25-57(11)26-22-39/h17-21,32-37,41-42,44,46-50,52,61-63,65H,15-16,22-31H2,1-14H3,(H,56,59)/t32-,33-,34+,35+,36-,37+,41+,42-,44+,46-,47+,48-,49+,50-,52-,53-,54-,55-/m1/s1.

What are the key properties of 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide?

3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide has a molecular weight of 1034.34 g/mol, XLogP of 4.50, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide is sourced from PubChem (CID 25152702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).