(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C45H71N5O9 — CID 121289930

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 121289930) has the molecular formula C45H71N5O9 and a molecular weight of 826.09 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 121289930
• Molecular Formula: C45H71N5O9
• Molecular Weight: 826.09 g/mol
• Exact Mass: 825.53
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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](CCNCCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
• InChI: InChI=1S/C45H71N5O9/c1-11-38-33(26-51)22-27(2)12-17-36(52)28(3)23-32(18-19-46-20-21-50-25-35(47-48-50)31-13-15-34(16-14-31)45(6,7)8)43(29(4)37(53)24-39(54)58-38)59-44-42(56)40(49(9)10)41(55)30(5)57-44/h12-17,22,25,28-30,32-33,37-38,40-44,46,51,53,55-56H,11,18-21,23-24,26H2,1-10H3/b17-12+,27-22+/t28-,29+,30-,32+,33-,37-,38-,40?,41-,42?,43-,44+/m1/s1
• InChIKey: HYONWHDFMBQYDR-QCKNYOMISA-N
• XLogP: 4.05
• TPSA: 188.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.09
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 121289930) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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](CCNCCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO.

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

The InChIKey is HYONWHDFMBQYDR-QCKNYOMISA-N. The full InChI is InChI=1S/C45H71N5O9/c1-11-38-33(26-51)22-27(2)12-17-36(52)28(3)23-32(18-19-46-20-21-50-25-35(47-48-50)31-13-15-34(16-14-31)45(6,7)8)43(29(4)37(53)24-39(54)58-38)59-44-42(56)40(49(9)10)41(55)30(5)57-44/h12-17,22,25,28-30,32-33,37-38,40-44,46,51,53,55-56H,11,18-21,23-24,26H2,1-10H3/b17-12+,27-22+/t28-,29+,30-,32+,33-,37-,38-,40?,41-,42?,43-,44+/m1/s1.

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 826.09 g/mol, XLogP of 4.05, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethylamino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 121289930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).