(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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

C50H75N7O8 — CID 164517086

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1
InChIInChI=1S/C50H75N7O8/c1-9-44-38(29-56-21-14-10-11-15-22-56)24-32(2)18-19-42(58)33(3)25-37(20-23-55(8)30-39-31-57(53-52-39)40-26-36-16-12-13-17-41(36)51-28-40)49(34(4)43(59)27-45(60)64-44)65-50-48(62)46(54(6)7)47(61)35(5)63-50/h12-13,16-19,24,26,28,31,33-35,37-38,43-44,46-50,59,61-62H,9-11,14-15,20-23,25,27,29-30H2,1-8H3/b19-18+,32-24+/t33-,34+,35-,37+,38-,43-,44-,46+,47-,48-,49-,50+/m1/s1
InChIKeyIHJKKUFHLWJRNI-HFZQUGABSA-N
MW902.19 g/mol
LogP5.35
Rot. Bonds12

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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 164517086) has the molecular formula C50H75N7O8 and a molecular weight of 902.19 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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 CID164517086
Molecular FormulaC50H75N7O8
Molecular Weight902.19 g/mol
Exact Mass901.57
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1
InChIInChI=1S/C50H75N7O8/c1-9-44-38(29-56-21-14-10-11-15-22-56)24-32(2)18-19-42(58)33(3)25-37(20-23-55(8)30-39-31-57(53-52-39)40-26-36-16-12-13-17-41(36)51-28-40)49(34(4)43(59)27-45(60)64-44)65-50-48(62)46(54(6)7)47(61)35(5)63-50/h12-13,16-19,24,26,28,31,33-35,37-38,43-44,46-50,59,61-62H,9-11,14-15,20-23,25,27,29-30H2,1-8H3/b19-18+,32-24+/t33-,34+,35-,37+,38-,43-,44-,46+,47-,48-,49-,50+/m1/s1
InChIKeyIHJKKUFHLWJRNI-HFZQUGABSA-N
XLogP5.35
TPSA175.84 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.19
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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 164517086) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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 IHJKKUFHLWJRNI-HFZQUGABSA-N. The full InChI is InChI=1S/C50H75N7O8/c1-9-44-38(29-56-21-14-10-11-15-22-56)24-32(2)18-19-42(58)33(3)25-37(20-23-55(8)30-39-31-57(53-52-39)40-26-36-16-12-13-17-41(36)51-28-40)49(34(4)43(59)27-45(60)64-44)65-50-48(62)46(54(6)7)47(61)35(5)63-50/h12-13,16-19,24,26,28,31,33-35,37-38,43-44,46-50,59,61-62H,9-11,14-15,20-23,25,27,29-30H2,1-8H3/b19-18+,32-24+/t33-,34+,35-,37+,38-,43-,44-,46+,47-,48-,49-,50+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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 902.19 g/mol, XLogP of 5.35, 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)-15-(azepan-1-ylmethyl)-6-[(2R,3R,4S,5S,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 164517086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).