N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide

C50H80N2O15 — CID 142267831

About N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide

N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide (PubChem CID 142267831) has the molecular formula C50H80N2O15 and a molecular weight of 949.19 g/mol. Its IUPAC name is N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide
• PubChem CID: 142267831
• Molecular Formula: C50H80N2O15
• Molecular Weight: 949.19 g/mol
• Exact Mass: 948.56
• IUPAC Name: N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide
• SMILES: COC1(C)CC(OC2[C@@H](C)C(O)OC(CCCNC(=O)Cc3cccc(-c4ccco4)c3)[C@@](C)(O)[C@H](O)C(C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](OC3OC(C)CC(N(C)C)C3O)[C@H]2C)OC(C)C1O
• InChI: InChI=1S/C50H80N2O15/c1-27-25-48(7,59)45(67-47-41(55)35(52(10)11)22-28(2)63-47)30(4)42(66-39-26-49(8,61-12)44(57)32(6)64-39)31(5)46(58)65-37(50(9,60)43(56)29(3)40(27)54)19-14-20-51-38(53)24-33-16-13-17-34(23-33)36-18-15-21-62-36/h13,15-18,21,23,27-32,35,37,39,41-47,55-60H,14,19-20,22,24-26H2,1-12H3,(H,51,53)/t27-,28?,29?,30+,31-,32?,35?,37?,39?,41?,42?,43-,44?,45-,46?,47?,48-,49?,50-/m1/s1
• InChIKey: PZQXGWSDGWRPBS-IWNPOPDXSA-N
• XLogP: 3.57
• TPSA: 239.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.19
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide?

The IUPAC name of N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide (CID 142267831) is N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide is COC1(C)CC(OC2[C@@H](C)C(O)OC(CCCNC(=O)Cc3cccc(-c4ccco4)c3)[C@@](C)(O)[C@H](O)C(C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](OC3OC(C)CC(N(C)C)C3O)[C@H]2C)OC(C)C1O.

What is the InChIKey of N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide?

The InChIKey is PZQXGWSDGWRPBS-IWNPOPDXSA-N. The full InChI is InChI=1S/C50H80N2O15/c1-27-25-48(7,59)45(67-47-41(55)35(52(10)11)22-28(2)63-47)30(4)42(66-39-26-49(8,61-12)44(57)32(6)64-39)31(5)46(58)65-37(50(9,60)43(56)29(3)40(27)54)19-14-20-51-38(53)24-33-16-13-17-34(23-33)36-18-15-21-62-36/h13,15-18,21,23,27-32,35,37,39,41-47,55-60H,14,19-20,22,24-26H2,1-12H3,(H,51,53)/t27-,28?,29?,30+,31-,32?,35?,37?,39?,41?,42?,43-,44?,45-,46?,47?,48-,49?,50-/m1/s1.

What are the key properties of N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide?

N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide has a molecular weight of 949.19 g/mol, XLogP of 3.57, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S,4R,7R,9R,10R,11S,13R)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9,14-tetrahydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6-oxo-oxacyclotetradec-2-yl]propyl]-2-[3-(furan-2-yl)phenyl]acetamide is sourced from PubChem (CID 142267831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).