(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one

C56H97N9O10 — CID 143417651

About (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 143417651) has the molecular formula C56H97N9O10 and a molecular weight of 1056.44 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 143417651
• Molecular Formula: C56H97N9O10
• Molecular Weight: 1056.44 g/mol
• Exact Mass: 1055.74
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCC3=CN(CCCCc4ccc(-n5cc(CNC)nn5)cc4)N(C)N3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H97N9O10/c1-16-47-56(10,70)50(66)39(6)62(13)32-35(2)29-54(8,69)52(37(4)49(38(5)53(68)74-47)46-30-55(9,71-15)51(67)40(7)73-46)75-48-28-45(27-36(3)72-48)61(12)26-24-42-33-64(63(14)59-42)25-18-17-19-41-20-22-44(23-21-41)65-34-43(31-57-11)58-60-65/h20-23,33-40,45-52,57,59,66-67,69-70H,16-19,24-32H2,1-15H3/t35-,36-,37+,38-,39-,40+,45+,46?,47-,48+,49?,50-,51+,52-,54-,55-,56-/m1/s1
• InChIKey: LEROITYKAHAYOE-MDQCXZCUSA-N
• XLogP: 4.80
• TPSA: 211.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.44
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	6
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 (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one (CID 143417651) is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCC3=CN(CCCCc4ccc(-n5cc(CNC)nn5)cc4)N(C)N3)C[C@@H](C)O2)[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,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is LEROITYKAHAYOE-MDQCXZCUSA-N. The full InChI is InChI=1S/C56H97N9O10/c1-16-47-56(10,70)50(66)39(6)62(13)32-35(2)29-54(8,69)52(37(4)49(38(5)53(68)74-47)46-30-55(9,71-15)51(67)40(7)73-46)75-48-28-45(27-36(3)72-48)61(12)26-24-42-33-64(63(14)59-42)25-18-17-19-41-20-22-44(23-21-41)65-34-43(31-57-11)58-60-65/h20-23,33-40,45-52,57,59,66-67,69-70H,16-19,24-32H2,1-15H3/t35-,36-,37+,38-,39-,40+,45+,46?,47-,48+,49?,50-,51+,52-,54-,55-,56-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1056.44 g/mol, XLogP of 4.80, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[2-methyl-3-[4-[4-[4-(methylaminomethyl)triazol-1-yl]phenyl]butyl]-1H-triazol-5-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 143417651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).