[(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

C44H77N3O14 — CID 177438013

About [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

[(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 177438013) has the molecular formula C44H77N3O14 and a molecular weight of 872.11 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• PubChem CID: 177438013
• Molecular Formula: C44H77N3O14
• Molecular Weight: 872.11 g/mol
• Exact Mass: 871.54
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
• SMILES: CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN)C(=O)O[C@]12C
• InChI: InChI=1S/C44H77N3O14/c1-16-31-44(11)36(47(19-17-18-45)41(52)61-44)25(4)33(49)23(2)21-42(9,53-14)37(60-40-34(50)30(46(12)13)20-24(3)55-40)26(5)35(27(6)39(51)58-31)59-32-22-43(10,54-15)38(28(7)56-32)57-29(8)48/h23-28,30-32,34-38,40,50H,16-22,45H2,1-15H3/t23-,24-,25+,26+,27-,28+,30+,31?,32+,34-,35?,36-,37-,38+,40+,42-,43-,44-/m1/s1
• InChIKey: AGFPZYKBYMGCOJ-BTQWVJSQSA-N
• XLogP: 3.83
• TPSA: 204.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.11
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 177438013) is [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN)C(=O)O[C@]12C.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

The InChIKey is AGFPZYKBYMGCOJ-BTQWVJSQSA-N. The full InChI is InChI=1S/C44H77N3O14/c1-16-31-44(11)36(47(19-17-18-45)41(52)61-44)25(4)33(49)23(2)21-42(9,53-14)37(60-40-34(50)30(46(12)13)20-24(3)55-40)26(5)35(27(6)39(51)58-31)59-32-22-43(10,54-15)38(28(7)56-32)57-29(8)48/h23-28,30-32,34-38,40,50H,16-22,45H2,1-15H3/t23-,24-,25+,26+,27-,28+,30+,31?,32+,34-,35?,36-,37-,38+,40+,42-,43-,44-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?

[(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 872.11 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 177438013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).