(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one

C32H59N5O9 — CID 71488019

About (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71488019) has the molecular formula C32H59N5O9 and a molecular weight of 657.85 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 71488019
• Molecular Formula: C32H59N5O9
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.43
• IUPAC Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)C(C)[C@@](O)(Cn2ccnn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C32H59N5O9/c1-11-24-31(8,42)26(39)22(6)33-16-18(2)15-30(7,41)27(46-29-25(38)23(36(9)10)14-19(3)44-29)20(4)32(43,21(5)28(40)45-24)17-37-13-12-34-35-37/h12-13,18-27,29,33,38-39,41-43H,11,14-17H2,1-10H3/t18-,19-,20-,21?,22-,23+,24-,25-,26-,27-,29+,30+,31-,32-/m1/s1
• InChIKey: YVLHMSRKFQMDFR-LIMHLYNLSA-N
• XLogP: 0.30
• TPSA: 191.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one (CID 71488019) is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)[C@@](O)(Cn2ccnn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is YVLHMSRKFQMDFR-LIMHLYNLSA-N. The full InChI is InChI=1S/C32H59N5O9/c1-11-24-31(8,42)26(39)22(6)33-16-18(2)15-30(7,41)27(46-29-25(38)23(36(9)10)14-19(3)44-29)20(4)32(43,21(5)28(40)45-24)17-37-13-12-34-35-37/h12-13,18-27,29,33,38-39,41-43H,11,14-17H2,1-10H3/t18-,19-,20-,21?,22-,23+,24-,25-,26-,27-,29+,30+,31-,32-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 657.85 g/mol, XLogP of 0.30, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-13-(triazol-1-ylmethyl)-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71488019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).