[(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate

C52H79N5O16 — CID 24951375

About [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate

[(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 24951375) has the molecular formula C52H79N5O16 and a molecular weight of 1030.22 g/mol. Its IUPAC name is [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

• Compound Name: [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
• PubChem CID: 24951375
• Molecular Formula: C52H79N5O16
• Molecular Weight: 1030.22 g/mol
• Exact Mass: 1029.55
• IUPAC Name: [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)C2C(/C(N)=N\OC(=O)CCc3nc(-c4ccccc4)no3)C(=O)O[C@@]21C
• InChI: InChI=1S/C52H79N5O16/c1-15-34-52(10)39(38(48(63)71-52)45(53)55-73-36(58)22-21-35-54-46(56-72-35)32-19-17-16-18-20-32)28(4)40(59)26(2)24-51(9,65-14)44(70-49-41(60)33(57(11)12)23-27(3)66-49)29(5)42(30(6)47(62)68-34)69-37-25-50(8,64-13)43(61)31(7)67-37/h16-20,26-31,33-34,37-39,41-44,49,60-61H,15,21-25H2,1-14H3,(H2,53,55)/t26-,27?,28?,29+,30-,31?,33?,34-,37?,38?,39?,41?,42+,43?,44-,49?,50?,51+,52-/m1/s1
• InChIKey: WSDLIEKDEPXNLA-HPOIIIRLSA-N
• XLogP: 4.37
• TPSA: 272.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.22
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?

The IUPAC name of [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate (CID 24951375) is [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate.

What is the SMILES notation for [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?

The canonical SMILES for [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)C2C(/C(N)=N\OC(=O)CCc3nc(-c4ccccc4)no3)C(=O)O[C@@]21C.

What is the InChIKey of [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?

The InChIKey is WSDLIEKDEPXNLA-HPOIIIRLSA-N. The full InChI is InChI=1S/C52H79N5O16/c1-15-34-52(10)39(38(48(63)71-52)45(53)55-73-36(58)22-21-35-54-46(56-72-35)32-19-17-16-18-20-32)28(4)40(59)26(2)24-51(9,65-14)44(70-49-41(60)33(57(11)12)23-27(3)66-49)29(5)42(30(6)47(62)68-34)69-37-25-50(8,64-13)43(61)31(7)67-37/h16-20,26-31,33-34,37-39,41-44,49,60-61H,15,21-25H2,1-14H3,(H2,53,55)/t26-,27?,28?,29+,30-,31?,33?,34-,37?,38?,39?,41?,42+,43?,44-,49?,50?,51+,52-/m1/s1.

What are the key properties of [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate?

[(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 1030.22 g/mol, XLogP of 4.37, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[amino-[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]methylidene]amino] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 24951375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).