[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C44H73N3O15 — CID 59801547

About [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 59801547) has the molecular formula C44H73N3O15 and a molecular weight of 884.07 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 59801547
• Molecular Formula: C44H73N3O15
• Molecular Weight: 884.07 g/mol
• Exact Mass: 883.50
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(OCCC#N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C44H73N3O15/c1-16-31-44(11)36(61-41(51)62-44)27(6)46-38(49)23(2)21-42(9,52-14)35(60-40-34(57-29(8)48)30(47(12)13)20-24(3)55-40)25(4)33(26(5)39(50)58-31)59-32-22-43(10,53-15)37(28(7)56-32)54-19-17-18-45/h23-28,30-37,40H,16-17,19-22H2,1-15H3,(H,46,49)/t23-,24-,25+,26-,27-,28+,30+,31-,32+,33+,34-,35-,36-,37?,40+,42-,43-,44-/m1/s1
• InChIKey: CVQKJPKVANNBJP-USIVQUFGSA-N
• XLogP: 4.43
• TPSA: 208.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.07
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 59801547) is [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(OCCC#N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is CVQKJPKVANNBJP-USIVQUFGSA-N. The full InChI is InChI=1S/C44H73N3O15/c1-16-31-44(11)36(61-41(51)62-44)27(6)46-38(49)23(2)21-42(9,52-14)35(60-40-34(57-29(8)48)30(47(12)13)20-24(3)55-40)25(4)33(26(5)39(50)58-31)59-32-22-43(10,53-15)37(28(7)56-32)54-19-17-18-45/h23-28,30-37,40H,16-17,19-22H2,1-15H3,(H,46,49)/t23-,24-,25+,26-,27-,28+,30+,31-,32+,33+,34-,35-,36-,37?,40+,42-,43-,44-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 884.07 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-6-[(2R,4R,6S)-5-(2-cyanoethoxy)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,12,17-trioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 59801547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).