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

C49H73N7O8 — CID 130456180

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 130456180) has the molecular formula C49H73N7O8 and a molecular weight of 888.16 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 130456180
• Molecular Formula: C49H73N7O8
• Molecular Weight: 888.16 g/mol
• Exact Mass: 887.55
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-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(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]1CN1CCCCC1
• InChI: InChI=1S/C49H73N7O8/c1-9-43-37(28-55-20-13-10-14-21-55)23-31(2)17-18-41(57)32(3)24-36(19-22-54(8)29-38-30-56(52-51-38)39-25-35-15-11-12-16-40(35)50-27-39)48(33(4)42(58)26-44(59)63-43)64-49-47(61)45(53(6)7)46(60)34(5)62-49/h11-12,15-18,23,25,27,30,32-34,36-37,42-43,45-49,58,60-61H,9-10,13-14,19-22,24,26,28-29H2,1-8H3/b18-17+,31-23+/t32-,33+,34-,36+,37-,42-,43-,45?,46?,47?,48-,49+/m1/s1
• InChIKey: UPEHOGVLCWTGAR-IMXCKGGVSA-N
• XLogP: 4.96
• TPSA: 175.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.16
LogP ≤ 5	4.96
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,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 130456180) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione.

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

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-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(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]1CN1CCCCC1.

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

The InChIKey is UPEHOGVLCWTGAR-IMXCKGGVSA-N. The full InChI is InChI=1S/C49H73N7O8/c1-9-43-37(28-55-20-13-10-14-21-55)23-31(2)17-18-41(57)32(3)24-36(19-22-54(8)29-38-30-56(52-51-38)39-25-35-15-11-12-16-40(35)50-27-39)48(33(4)42(58)26-44(59)63-43)64-49-47(61)45(53(6)7)46(60)34(5)62-49/h11-12,15-18,23,25,27,30,32-34,36-37,42-43,45-49,58,60-61H,9-10,13-14,19-22,24,26,28-29H2,1-8H3/b18-17+,31-23+/t32-,33+,34-,36+,37-,42-,43-,45?,46?,47?,48-,49+/m1/s1.

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 888.16 g/mol, XLogP of 4.96, 12 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,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 130456180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).