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

C40H68N4O13 — CID 126684099

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

(4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 126684099) has the molecular formula C40H68N4O13 and a molecular weight of 813.00 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-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)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 126684099
• Molecular Formula: C40H68N4O13
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.48
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-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=[N+]=[N-])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CCO[C@@H]1OC(C)[C@@H](O)[C@H](OC)C1OC
• InChI: InChI=1S/C40H68N4O13/c1-11-30-26(15-17-53-40-38(52-10)37(51-9)34(49)25(6)55-40)18-21(2)12-13-28(45)22(3)19-27(14-16-42-43-41)36(23(4)29(46)20-31(47)56-30)57-39-35(50)32(44(7)8)33(48)24(5)54-39/h12-13,18,22-27,29-30,32-40,46,48-50H,11,14-17,19-20H2,1-10H3/b13-12+,21-18+/t22-,23+,24-,25?,26+,27+,29-,30-,32?,33-,34-,35?,36-,37+,38?,39+,40-/m1/s1
• InChIKey: UNRFNTFEXHSLHM-PXAIBAJOSA-N
• XLogP: 3.06
• TPSA: 231.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.00
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-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)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 126684099) is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-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)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-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)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-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=[N+]=[N-])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CCO[C@@H]1OC(C)[C@@H](O)[C@H](OC)C1OC.

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

The InChIKey is UNRFNTFEXHSLHM-PXAIBAJOSA-N. The full InChI is InChI=1S/C40H68N4O13/c1-11-30-26(15-17-53-40-38(52-10)37(51-9)34(49)25(6)55-40)18-21(2)12-13-28(45)22(3)19-27(14-16-42-43-41)36(23(4)29(46)20-31(47)56-30)57-39-35(50)32(44(7)8)33(48)24(5)54-39/h12-13,18,22-27,29-30,32-40,46,48-50H,11,14-17,19-20H2,1-10H3/b13-12+,21-18+/t22-,23+,24-,25?,26+,27+,29-,30-,32?,33-,34-,35?,36-,37+,38?,39+,40-/m1/s1.

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

(4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 813.00 g/mol, XLogP of 3.06, 13 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,15S,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[2-[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxyethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 126684099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).