(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C53H86N4O15 — CID 147718266

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 147718266) has the molecular formula C53H86N4O15 and a molecular weight of 1019.28 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 147718266
• Molecular Formula: C53H86N4O15
• Molecular Weight: 1019.28 g/mol
• Exact Mass: 1018.61
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• 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)Cc3ccccc3-c3cn(CCCCCC(=O)CO)nn3)[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/C53H86N4O15/c1-14-41-53(10,65)46(62)32(4)43(60)30(2)25-52(9,67-13)48(33(5)45(34(6)49(64)70-41)71-42-26-51(8,66-12)47(63)35(7)69-42)72-50-44(61)40(24-31(3)68-50)56(11)27-36-20-17-18-22-38(36)39-28-57(55-54-39)23-19-15-16-21-37(59)29-58/h17-18,20,22,28,30-35,40-42,44-48,50,58,61-63,65H,14-16,19,21,23-27,29H2,1-13H3/t30-,31-,32+,33+,34-,35+,40+,41-,42+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1
• InChIKey: GWBDJZLCCWZDBR-HKNPPBLCSA-N
• XLogP: 4.39
• TPSA: 250.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.28
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 147718266) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione 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)Cc3ccccc3-c3cn(CCCCCC(=O)CO)nn3)[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 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is GWBDJZLCCWZDBR-HKNPPBLCSA-N. The full InChI is InChI=1S/C53H86N4O15/c1-14-41-53(10,65)46(62)32(4)43(60)30(2)25-52(9,67-13)48(33(5)45(34(6)49(64)70-41)71-42-26-51(8,66-12)47(63)35(7)69-42)72-50-44(61)40(24-31(3)68-50)56(11)27-36-20-17-18-22-38(36)39-28-57(55-54-39)23-19-15-16-21-37(59)29-58/h17-18,20,22,28,30-35,40-42,44-48,50,58,61-63,65H,14-16,19,21,23-27,29H2,1-13H3/t30-,31-,32+,33+,34-,35+,40+,41-,42+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 1019.28 g/mol, XLogP of 4.39, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[2-[1-(7-hydroxy-6-oxoheptyl)triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 147718266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).