(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one

C35H67N3O9 — CID 71488180

About (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71488180) has the molecular formula C35H67N3O9 and a molecular weight of 673.93 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 71488180
• Molecular Formula: C35H67N3O9
• Molecular Weight: 673.93 g/mol
• Exact Mass: 673.49
• IUPAC Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)C(C)[C@@](O)(CNC2CCCC2)[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/C35H67N3O9/c1-11-27-34(8,43)29(40)24(6)36-18-20(2)17-33(7,42)30(47-32-28(39)26(38(9)10)16-21(3)45-32)22(4)35(44,23(5)31(41)46-27)19-37-25-14-12-13-15-25/h20-30,32,36-37,39-40,42-44H,11-19H2,1-10H3/t20-,21-,22-,23?,24-,26+,27-,28-,29-,30-,32+,33+,34-,35-/m1/s1
• InChIKey: JBWXTKPFZBKMQT-ABQBSZLRSA-N
• XLogP: 1.54
• TPSA: 173.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.93
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one (CID 71488180) is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)[C@@](O)(CNC2CCCC2)[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)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is JBWXTKPFZBKMQT-ABQBSZLRSA-N. The full InChI is InChI=1S/C35H67N3O9/c1-11-27-34(8,43)29(40)24(6)36-18-20(2)17-33(7,42)30(47-32-28(39)26(38(9)10)16-21(3)45-32)22(4)35(44,23(5)31(41)46-27)19-37-25-14-12-13-15-25/h20-30,32,36-37,39-40,42-44H,11-19H2,1-10H3/t20-,21-,22-,23?,24-,26+,27-,28-,29-,30-,32+,33+,34-,35-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 673.93 g/mol, XLogP of 1.54, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-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-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71488180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).