(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one

C55H89N5O12 — CID 163432238

About (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 163432238) has the molecular formula C55H89N5O12 and a molecular weight of 1012.34 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 163432238
• Molecular Formula: C55H89N5O12
• Molecular Weight: 1012.34 g/mol
• Exact Mass: 1011.65
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-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](C)C[C@H](N(C)CCc3cn(CCCOc4ccc(-c5ccoc5)cc4)nn3)[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/C55H89N5O12/c1-14-46-55(10,66)49(62)37(6)59(12)30-34(3)28-53(8,65)51(35(4)47(36(5)52(64)72-46)45-29-54(9,67-13)50(63)38(7)70-45)71-44-27-33(2)26-43(48(44)61)58(11)23-20-41-31-60(57-56-41)22-15-24-69-42-18-16-39(17-19-42)40-21-25-68-32-40/h16-19,21,25,31-38,43-51,61-63,65-66H,14-15,20,22-24,26-30H2,1-13H3/t33-,34-,35+,36-,37-,38+,43+,44-,45?,46-,47?,48-,49-,50+,51-,53-,54-,55-/m1/s1
• InChIKey: ARNAXRKKDZHCMP-ZEESCFGYSA-N
• XLogP: 5.77
• TPSA: 214.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.34
LogP ≤ 5	5.77
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 (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one (CID 163432238) is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-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](C)C[C@H](N(C)CCc3cn(CCCOc4ccc(-c5ccoc5)cc4)nn3)[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,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is ARNAXRKKDZHCMP-ZEESCFGYSA-N. The full InChI is InChI=1S/C55H89N5O12/c1-14-46-55(10,66)49(62)37(6)59(12)30-34(3)28-53(8,65)51(35(4)47(36(5)52(64)72-46)45-29-54(9,67-13)50(63)38(7)70-45)71-44-27-33(2)26-43(48(44)61)58(11)23-20-41-31-60(57-56-41)22-15-24-69-42-18-16-39(17-19-42)40-21-25-68-32-40/h16-19,21,25,31-38,43-51,61-63,65-66H,14-15,20,22-24,26-30H2,1-13H3/t33-,34-,35+,36-,37-,38+,43+,44-,45?,46-,47?,48-,49-,50+,51-,53-,54-,55-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1012.34 g/mol, XLogP of 5.77, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(1R,2R,3S,5R)-3-[2-[1-[3-[4-(furan-3-yl)phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-2-hydroxy-5-methylcyclohexyl]oxy-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-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 163432238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).