(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C44H65N7O8 — CID 130456214

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 130456214) has the molecular formula C44H65N7O8 and a molecular weight of 820.04 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 130456214
• Molecular Formula: C44H65N7O8
• Molecular Weight: 820.04 g/mol
• Exact Mass: 819.49
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-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]1CN
• InChI: InChI=1S/C44H65N7O8/c1-9-38-32(22-45)18-26(2)14-15-36(52)27(3)19-31(16-17-50(8)24-33-25-51(48-47-33)34-20-30-12-10-11-13-35(30)46-23-34)43(28(4)37(53)21-39(54)58-38)59-44-42(56)40(49(6)7)41(55)29(5)57-44/h10-15,18,20,23,25,27-29,31-32,37-38,40-44,53,55-56H,9,16-17,19,21-22,24,45H2,1-8H3/b15-14+,26-18+/t27-,28+,29-,31+,32-,37-,38-,40?,41?,42?,43-,44+/m1/s1
• InChIKey: MZISCZYMFCDFGH-HWESPIEKSA-N
• XLogP: 3.43
• TPSA: 198.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.04
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 130456214) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-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]1CN.

What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is MZISCZYMFCDFGH-HWESPIEKSA-N. The full InChI is InChI=1S/C44H65N7O8/c1-9-38-32(22-45)18-26(2)14-15-36(52)27(3)19-31(16-17-50(8)24-33-25-51(48-47-33)34-20-30-12-10-11-13-35(30)46-23-34)43(28(4)37(53)21-39(54)58-38)59-44-42(56)40(49(6)7)41(55)29(5)57-44/h10-15,18,20,23,25,27-29,31-32,37-38,40-44,53,55-56H,9,16-17,19,21-22,24,45H2,1-8H3/b15-14+,26-18+/t27-,28+,29-,31+,32-,37-,38-,40?,41?,42?,43-,44+/m1/s1.

What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 820.04 g/mol, XLogP of 3.43, 11 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,15R,16R)-15-(aminomethyl)-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]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 130456214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).