(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one

C38H68N4O9 — CID 25019912

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 25019912) has the molecular formula C38H68N4O9 and a molecular weight of 724.98 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 25019912
• Molecular Formula: C38H68N4O9
• Molecular Weight: 724.98 g/mol
• Exact Mass: 724.50
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNCc2ccncc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C38H68N4O9/c1-11-30-38(8,48)33(45)27(6)42(18-12-15-40-21-28-13-16-39-17-14-28)22-23(2)20-37(7,47)34(25(4)31(43)26(5)35(46)50-30)51-36-32(44)29(41(9)10)19-24(3)49-36/h13-14,16-17,23-27,29-34,36,40,43-45,47-48H,11-12,15,18-22H2,1-10H3/t23-,24-,25+,26-,27-,29+,30-,31+,32-,33-,34-,36+,37-,38-/m1/s1
• InChIKey: FLKHJDJTTYMCBV-POXQMPGJSA-N
• XLogP: 1.92
• TPSA: 177.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.98
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (CID 25019912) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNCc2ccncc2)[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)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is FLKHJDJTTYMCBV-POXQMPGJSA-N. The full InChI is InChI=1S/C38H68N4O9/c1-11-30-38(8,48)33(45)27(6)42(18-12-15-40-21-28-13-16-39-17-14-28)22-23(2)20-37(7,47)34(25(4)31(43)26(5)35(46)50-30)51-36-32(44)29(41(9)10)19-24(3)49-36/h13-14,16-17,23-27,29-34,36,40,43-45,47-48H,11-12,15,18-22H2,1-10H3/t23-,24-,25+,26-,27-,29+,30-,31+,32-,33-,34-,36+,37-,38-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 724.98 g/mol, XLogP of 1.92, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-6-[3-(pyridin-4-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 25019912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).