(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C58H94N6O14 — CID 59435793

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 59435793) has the molecular formula C58H94N6O14 and a molecular weight of 1099.42 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 59435793
• Molecular Formula: C58H94N6O14
• Molecular Weight: 1099.42 g/mol
• Exact Mass: 1098.68
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• 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)Cc3ccc(-c4cn(CCCCCCCn5cccc(O)c5=O)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C58H94N6O14/c1-14-46-58(10,72)50(67)39(6)61(11)32-35(2)30-56(8,71)52(37(4)49(38(5)54(70)76-46)77-47-31-57(9,73-13)51(68)40(7)75-47)78-55-48(66)44(29-36(3)74-55)62(12)33-41-22-24-42(25-23-41)43-34-64(60-59-43)28-19-17-15-16-18-26-63-27-20-21-45(65)53(63)69/h20-25,27,34-40,44,46-52,55,65-68,71-72H,14-19,26,28-33H2,1-13H3/t35-,36-,37+,38-,39-,40+,44+,46-,47+,48-,49+,50-,51+,52-,55+,56-,57-,58-/m1/s1
• InChIKey: CDBZFJVPELBSPY-VWDNMQHESA-N
• XLogP: 5.25
• TPSA: 253.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.42
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 59435793) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one 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)Cc3ccc(-c4cn(CCCCCCCn5cccc(O)c5=O)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is CDBZFJVPELBSPY-VWDNMQHESA-N. The full InChI is InChI=1S/C58H94N6O14/c1-14-46-58(10,72)50(67)39(6)61(11)32-35(2)30-56(8,71)52(37(4)49(38(5)54(70)76-46)77-47-31-57(9,73-13)51(68)40(7)75-47)78-55-48(66)44(29-36(3)74-55)62(12)33-41-22-24-42(25-23-41)43-34-64(60-59-43)28-19-17-15-16-18-26-63-27-20-21-45(65)53(63)69/h20-25,27,34-40,44,46-52,55,65-68,71-72H,14-19,26,28-33H2,1-13H3/t35-,36-,37+,38-,39-,40+,44+,46-,47+,48-,49+,50-,51+,52-,55+,56-,57-,58-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1099.42 g/mol, XLogP of 5.25, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[[4-[1-[7-(3-hydroxy-2-oxo-1-pyridinyl)heptyl]triazol-4-yl]phenyl]methyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 59435793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).