(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C48H71IN6O9 — CID 130456277

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 130456277) has the molecular formula C48H71IN6O9 and a molecular weight of 1003.03 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 130456277
• Molecular Formula: C48H71IN6O9
• Molecular Weight: 1003.03 g/mol
• Exact Mass: 1002.43
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CCO[C@@H](O[C@H]1[C@@H](CCN(CCn2cc(-c3cccnc3)nn2)Cc2ccc(I)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]1C)C(O)C([C@@H](C)O)N(C)C
• InChI: InChI=1S/C48H71IN6O9/c1-9-43-38(30-56)24-31(3)13-18-41(58)32(4)25-36(47(33(5)42(59)26-44(60)63-43)64-48(62-10-2)46(61)45(34(6)57)53(7)8)19-21-54(28-35-14-16-39(49)17-15-35)22-23-55-29-40(51-52-55)37-12-11-20-50-27-37/h11-18,20,24,27,29,32-34,36,38,42-43,45-48,56-57,59,61H,9-10,19,21-23,25-26,28,30H2,1-8H3/b18-13+,31-24+/t32-,33+,34-,36+,38-,42-,43-,45?,46?,47-,48+/m1/s1
• InChIKey: QKHSHBWXKJROPH-YBIRGLCFSA-N
• XLogP: 5.30
• TPSA: 192.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.03
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 130456277) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCO[C@@H](O[C@H]1[C@@H](CCN(CCn2cc(-c3cccnc3)nn2)Cc2ccc(I)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]1C)C(O)C([C@@H](C)O)N(C)C.

What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is QKHSHBWXKJROPH-YBIRGLCFSA-N. The full InChI is InChI=1S/C48H71IN6O9/c1-9-43-38(30-56)24-31(3)13-18-41(58)32(4)25-36(47(33(5)42(59)26-44(60)63-43)64-48(62-10-2)46(61)45(34(6)57)53(7)8)19-21-54(28-35-14-16-39(49)17-15-35)22-23-55-29-40(51-52-55)37-12-11-20-50-27-37/h11-18,20,24,27,29,32-34,36,38,42-43,45-48,56-57,59,61H,9-10,19,21-23,25-26,28,30H2,1-8H3/b18-13+,31-24+/t32-,33+,34-,36+,38-,42-,43-,45?,46?,47-,48+/m1/s1.

What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 1003.03 g/mol, XLogP of 5.30, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(1S,4R)-3-(dimethylamino)-1-ethoxy-2,4-dihydroxypentoxy]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-7-[2-[(4-iodophenyl)methyl-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 130456277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).