[(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate

C38H57N3O12 — CID 10055848

About [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate

[(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate (PubChem CID 10055848) has the molecular formula C38H57N3O12 and a molecular weight of 747.88 g/mol. Its IUPAC name is [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate
• PubChem CID: 10055848
• Molecular Formula: C38H57N3O12
• Molecular Weight: 747.88 g/mol
• Exact Mass: 747.39
• IUPAC Name: [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[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]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C38H57N3O12/c1-11-26-38(8)31(40-35(45)52-38)21(4)29-19(2)17-37(7,53-36(46)50-29)32(51-34-28(43)25(41(9)10)15-20(3)47-34)22(5)30(23(6)33(44)48-26)49-27(42)16-24-13-12-14-39-18-24/h12-14,18-23,25-26,28-32,34,43H,11,15-17H2,1-10H3,(H,40,45)/t19-,20-,21+,22+,23-,25+,26-,28-,29+,30+,31-,32-,34+,37-,38-/m1/s1
• InChIKey: VFISWFQYMGIPGW-PKHCRVBXSA-N
• XLogP: 3.78
• TPSA: 181.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.88
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate?

The IUPAC name of [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate (CID 10055848) is [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate.

What is the SMILES notation for [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate?

The canonical SMILES for [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[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]2NC(=O)O[C@@]21C.

What is the InChIKey of [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate?

The InChIKey is VFISWFQYMGIPGW-PKHCRVBXSA-N. The full InChI is InChI=1S/C38H57N3O12/c1-11-26-38(8)31(40-35(45)52-38)21(4)29-19(2)17-37(7,53-36(46)50-29)32(51-34-28(43)25(41(9)10)15-20(3)47-34)22(5)30(23(6)33(44)48-26)49-27(42)16-24-13-12-14-39-18-24/h12-14,18-23,25-26,28-32,34,43H,11,15-17H2,1-10H3,(H,40,45)/t19-,20-,21+,22+,23-,25+,26-,28-,29+,30+,31-,32-,34+,37-,38-/m1/s1.

What are the key properties of [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate?

[(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate has a molecular weight of 747.88 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,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-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate is sourced from PubChem (CID 10055848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).