(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C52H76IN5O9 — CID 130456135

About (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 130456135) has the molecular formula C52H76IN5O9 and a molecular weight of 1042.11 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-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,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 130456135
• Molecular Formula: C52H76IN5O9
• Molecular Weight: 1042.11 g/mol
• Exact Mass: 1041.47
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(CCn2cc(-c3cc(C)c(C)cc3C)nn2)Cc2ccc(I)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CCO
• InChI: InChI=1S/C52H76IN5O9/c1-11-46-39(19-23-59)24-31(2)12-17-44(60)35(6)26-40(51(36(7)45(61)28-47(62)66-46)67-52-50(64)48(56(9)10)49(63)37(8)65-52)18-20-57(29-38-13-15-41(53)16-14-38)21-22-58-30-43(54-55-58)42-27-33(4)32(3)25-34(42)5/h12-17,24-25,27,30,35-37,39-40,45-46,48-52,59,61,63-64H,11,18-23,26,28-29H2,1-10H3/b17-12+,31-24+/t35-,36+,37-,39+,40+,45-,46-,48?,49-,50?,51-,52+/m1/s1
• InChIKey: YOIRGABUAJYGJL-UAKSMVGHSA-N
• XLogP: 6.58
• TPSA: 179.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.11
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-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,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 130456135) is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-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,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-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,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(CCn2cc(-c3cc(C)c(C)cc3C)nn2)Cc2ccc(I)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CCO.

What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is YOIRGABUAJYGJL-UAKSMVGHSA-N. The full InChI is InChI=1S/C52H76IN5O9/c1-11-46-39(19-23-59)24-31(2)12-17-44(60)35(6)26-40(51(36(7)45(61)28-47(62)66-46)67-52-50(64)48(56(9)10)49(63)37(8)65-52)18-20-57(29-38-13-15-41(53)16-14-38)21-22-58-30-43(54-55-58)42-27-33(4)32(3)25-34(42)5/h12-17,24-25,27,30,35-37,39-40,45-46,48-52,59,61,63-64H,11,18-23,26,28-29H2,1-10H3/b17-12+,31-24+/t35-,36+,37-,39+,40+,45-,46-,48?,49-,50?,51-,52+/m1/s1.

What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 1042.11 g/mol, XLogP of 6.58, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-7-[2-[(4-iodophenyl)methyl-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]amino]ethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 130456135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).