[(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate

C38H56N2O13 — CID 73349801

About [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate

[(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate (PubChem CID 73349801) has the molecular formula C38H56N2O13 and a molecular weight of 748.87 g/mol. Its IUPAC name is [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate.

Molecular Properties

• Compound Name: [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate
• PubChem CID: 73349801
• Molecular Formula: C38H56N2O13
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.38
• IUPAC Name: [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C38H56N2O13/c1-11-26-38(8)32(51-36(45)53-38)21(4)29-19(2)18-37(7,52-35(44)49-29)31(50-34-28(42)25(40(9)10)16-20(3)46-34)22(5)30(23(6)33(43)47-26)48-27(41)17-24-12-14-39-15-13-24/h12-15,19-23,25-26,28-32,34,42H,11,16-18H2,1-10H3/t19-,20-,21+,22+,23-,25+,26-,28-,29+,30+,31-,32-,34?,37-,38-/m1/s1
• InChIKey: XXQLKWWSISNWOI-QJJQRNLYSA-N
• XLogP: 4.21
• TPSA: 178.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.87
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate?

The IUPAC name of [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate (CID 73349801) is [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate.

What is the SMILES notation for [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate?

The canonical SMILES for [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate?

The InChIKey is XXQLKWWSISNWOI-QJJQRNLYSA-N. The full InChI is InChI=1S/C38H56N2O13/c1-11-26-38(8)32(51-36(45)53-38)21(4)29-19(2)18-37(7,52-35(44)49-29)31(50-34-28(42)25(40(9)10)16-20(3)46-34)22(5)30(23(6)33(43)47-26)48-27(41)17-24-12-14-39-15-13-24/h12-15,19-23,25-26,28-32,34,42H,11,16-18H2,1-10H3/t19-,20-,21+,22+,23-,25+,26-,28-,29+,30+,31-,32-,34?,37-,38-/m1/s1.

What are the key properties of [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate?

[(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate has a molecular weight of 748.87 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate is sourced from PubChem (CID 73349801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).