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

C50H68N6O9 — CID 86291412

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-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(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
InChIInChI=1S/C50H68N6O9/c1-8-44-38(30-57)22-31(2)18-19-42(58)32(3)23-37(49(33(4)43(59)25-45(60)64-44)65-50-48(62)46(54(6)7)47(61)34(5)63-50)20-21-55(27-35-14-10-9-11-15-35)28-39-29-56(53-52-39)40-24-36-16-12-13-17-41(36)51-26-40/h9-19,22,24,26,29,32-34,37-38,43-44,46-50,57,59,61-62H,8,20-21,23,25,27-28,30H2,1-7H3/b19-18+,31-22+/t32-,33+,34-,37+,38-,43-,44-,46+,47-,48-,49-,50+/m1/s1
InChIKeyRWDHCYPAYDLNSW-FKRYAQFOSA-N
MW897.13 g/mol
LogP5.03
Rot. Bonds13

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 86291412) has the molecular formula C50H68N6O9 and a molecular weight of 897.13 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID86291412
Molecular FormulaC50H68N6O9
Molecular Weight897.13 g/mol
Exact Mass896.50
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-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(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
InChIInChI=1S/C50H68N6O9/c1-8-44-38(30-57)22-31(2)18-19-42(58)32(3)23-37(49(33(4)43(59)25-45(60)64-44)65-50-48(62)46(54(6)7)47(61)34(5)63-50)20-21-55(27-35-14-10-9-11-15-35)28-39-29-56(53-52-39)40-24-36-16-12-13-17-41(36)51-26-40/h9-19,22,24,26,29,32-34,37-38,43-44,46-50,57,59,61-62H,8,20-21,23,25,27-28,30H2,1-7H3/b19-18+,31-22+/t32-,33+,34-,37+,38-,43-,44-,46+,47-,48-,49-,50+/m1/s1
InChIKeyRWDHCYPAYDLNSW-FKRYAQFOSA-N
XLogP5.03
TPSA192.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.13
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-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)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 86291412) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-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@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is RWDHCYPAYDLNSW-FKRYAQFOSA-N. The full InChI is InChI=1S/C50H68N6O9/c1-8-44-38(30-57)22-31(2)18-19-42(58)32(3)23-37(49(33(4)43(59)25-45(60)64-44)65-50-48(62)46(54(6)7)47(61)34(5)63-50)20-21-55(27-35-14-10-9-11-15-35)28-39-29-56(53-52-39)40-24-36-16-12-13-17-41(36)51-26-40/h9-19,22,24,26,29,32-34,37-38,43-44,46-50,57,59,61-62H,8,20-21,23,25,27-28,30H2,1-7H3/b19-18+,31-22+/t32-,33+,34-,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)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 897.13 g/mol, XLogP of 5.03, 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,15R,16R)-7-[2-[benzyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 86291412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).