[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate

C37H63N3O13 — CID 11527848

About [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate

[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate (PubChem CID 11527848) has the molecular formula C37H63N3O13 and a molecular weight of 757.92 g/mol. Its IUPAC name is [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate.

Molecular Properties

• Compound Name: [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate
• PubChem CID: 11527848
• Molecular Formula: C37H63N3O13
• Molecular Weight: 757.92 g/mol
• Exact Mass: 757.44
• IUPAC Name: [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCCN)C(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/C37H63N3O13/c1-13-26-37(9)31(52-35(45)53-37)23(6)39-32(43)19(2)18-36(8,46-12)30(21(4)28(22(5)33(44)49-26)50-27(42)15-14-16-38)51-34-29(48-24(7)41)25(40(10)11)17-20(3)47-34/h19-23,25-26,28-31,34H,13-18,38H2,1-12H3,(H,39,43)/t19-,20-,21?,22-,23-,25+,26-,28+,29+,30-,31-,34+,36-,37-/m1/s1
• InChIKey: AKANBGOYBUFLEI-NBHDSLINSA-N
• XLogP: 2.86
• TPSA: 200.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.92
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
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 [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate?

The IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate (CID 11527848) is [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate.

What is the SMILES notation for [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate?

The canonical SMILES for [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCCN)C(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 [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate?

The InChIKey is AKANBGOYBUFLEI-NBHDSLINSA-N. The full InChI is InChI=1S/C37H63N3O13/c1-13-26-37(9)31(52-35(45)53-37)23(6)39-32(43)19(2)18-36(8,46-12)30(21(4)28(22(5)33(44)49-26)50-27(42)15-14-16-38)51-34-29(48-24(7)41)25(40(10)11)17-20(3)47-34/h19-23,25-26,28-31,34H,13-18,38H2,1-12H3,(H,39,43)/t19-,20-,21?,22-,23-,25+,26-,28+,29+,30-,31-,34+,36-,37-/m1/s1.

What are the key properties of [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate?

[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate has a molecular weight of 757.92 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3S,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-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-6-yl] 4-aminobutanoate is sourced from PubChem (CID 11527848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).