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

C44H64N6O9 — CID 86291350

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-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-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]1CO
InChIInChI=1S/C44H64N6O9/c1-9-38-32(25-51)18-26(2)14-15-36(52)27(3)19-31(16-17-49(8)23-33-24-50(47-46-33)34-20-30-12-10-11-13-35(30)45-22-34)43(28(4)37(53)21-39(54)58-38)59-44-42(56)40(48(6)7)41(55)29(5)57-44/h10-15,18,20,22,24,27-29,31-32,37-38,40-44,51,53,55-56H,9,16-17,19,21,23,25H2,1-8H3/b15-14+,26-18+/t27-,28+,29-,31+,32-,37-,38-,40+,41-,42-,43-,44+/m1/s1
InChIKeyVPVQSKONIULWRI-GDLQSTFJSA-N
MW821.03 g/mol
LogP3.46
Rot. Bonds11

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-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-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)-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-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 86291350) has the molecular formula C44H64N6O9 and a molecular weight of 821.03 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-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-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)-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-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID86291350
Molecular FormulaC44H64N6O9
Molecular Weight821.03 g/mol
Exact Mass820.47
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-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-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]1CO
InChIInChI=1S/C44H64N6O9/c1-9-38-32(25-51)18-26(2)14-15-36(52)27(3)19-31(16-17-49(8)23-33-24-50(47-46-33)34-20-30-12-10-11-13-35(30)45-22-34)43(28(4)37(53)21-39(54)58-38)59-44-42(56)40(48(6)7)41(55)29(5)57-44/h10-15,18,20,22,24,27-29,31-32,37-38,40-44,51,53,55-56H,9,16-17,19,21,23,25H2,1-8H3/b15-14+,26-18+/t27-,28+,29-,31+,32-,37-,38-,40+,41-,42-,43-,44+/m1/s1
InChIKeyVPVQSKONIULWRI-GDLQSTFJSA-N
XLogP3.46
TPSA192.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.03
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-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-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)-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-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)-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-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 86291350) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-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-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)-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-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)-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-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]1CO.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-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-7-[2-[methyl-[(1-quinolin-3-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is VPVQSKONIULWRI-GDLQSTFJSA-N. The full InChI is InChI=1S/C44H64N6O9/c1-9-38-32(25-51)18-26(2)14-15-36(52)27(3)19-31(16-17-49(8)23-33-24-50(47-46-33)34-20-30-12-10-11-13-35(30)45-22-34)43(28(4)37(53)21-39(54)58-38)59-44-42(56)40(48(6)7)41(55)29(5)57-44/h10-15,18,20,22,24,27-29,31-32,37-38,40-44,51,53,55-56H,9,16-17,19,21,23,25H2,1-8H3/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)-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-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)-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-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 821.03 g/mol, XLogP of 3.46, 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)-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-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 86291350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).