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

C47H71N7O8 — CID 130456163

About (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 130456163) has the molecular formula C47H71N7O8 and a molecular weight of 862.13 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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 130456163
• Molecular Formula: C47H71N7O8
• Molecular Weight: 862.13 g/mol
• Exact Mass: 861.54
• 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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-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(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CCN(C)C
• InChI: InChI=1S/C47H71N7O8/c1-11-41-34(18-20-51(6)7)22-29(2)16-17-39(55)30(3)23-35(19-21-53(10)27-36-28-54(50-49-36)37-24-33-14-12-13-15-38(33)48-26-37)46(31(4)40(56)25-42(57)61-41)62-47-45(59)43(52(8)9)44(58)32(5)60-47/h12-17,22,24,26,28,30-32,34-35,40-41,43-47,56,58-59H,11,18-21,23,25,27H2,1-10H3/b17-16+,29-22+/t30-,31+,32-,34+,35+,40-,41-,43?,44-,45?,46-,47+/m1/s1
• InChIKey: AFMKXRCNVAJMEA-OIDIIPARSA-N
• XLogP: 4.42
• TPSA: 175.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.13
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 130456163) is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-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(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CCN(C)C.

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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is AFMKXRCNVAJMEA-OIDIIPARSA-N. The full InChI is InChI=1S/C47H71N7O8/c1-11-41-34(18-20-51(6)7)22-29(2)16-17-39(55)30(3)23-35(19-21-53(10)27-36-28-54(50-49-36)37-24-33-14-12-13-15-38(33)48-26-37)46(31(4)40(56)25-42(57)61-41)62-47-45(59)43(52(8)9)44(58)32(5)60-47/h12-17,22,24,26,28,30-32,34-35,40-41,43-47,56,58-59H,11,18-21,23,25,27H2,1-10H3/b17-16+,29-22+/t30-,31+,32-,34+,35+,40-,41-,43?,44-,45?,46-,47+/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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-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-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 862.13 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 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)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-(dimethylamino)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 130456163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).