(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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

C46H67N5O9S — CID 121289913

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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(N(C)C)C2O)[C@@H](CCN(CCn2cc(-c3ccsc3)nn2)Cc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
InChIInChI=1S/C46H67N5O9S/c1-8-40-36(27-52)22-29(2)14-15-38(53)30(3)23-34(45(31(4)39(54)24-41(55)59-40)60-46-44(57)42(49(6)7)43(56)32(5)58-46)16-18-50(25-33-12-10-9-11-13-33)19-20-51-26-37(47-48-51)35-17-21-61-28-35/h9-15,17,21-22,26,28,30-32,34,36,39-40,42-46,52,54,56-57H,8,16,18-20,23-25,27H2,1-7H3/b15-14+,29-22+/t30-,31+,32-,34+,36-,39-,40-,42?,43-,44?,45-,46+/m1/s1
InChIKeyJZEPCBXTTPAZEV-FBMIYBMJSA-N
MW866.13 g/mol
LogP4.73
Rot. Bonds14

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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 121289913) has the molecular formula C46H67N5O9S and a molecular weight of 866.13 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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 CID121289913
Molecular FormulaC46H67N5O9S
Molecular Weight866.13 g/mol
Exact Mass865.47
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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(N(C)C)C2O)[C@@H](CCN(CCn2cc(-c3ccsc3)nn2)Cc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
InChIInChI=1S/C46H67N5O9S/c1-8-40-36(27-52)22-29(2)14-15-38(53)30(3)23-34(45(31(4)39(54)24-41(55)59-40)60-46-44(57)42(49(6)7)43(56)32(5)58-46)16-18-50(25-33-12-10-9-11-13-33)19-20-51-26-37(47-48-51)35-17-21-61-28-35/h9-15,17,21-22,26,28,30-32,34,36,39-40,42-46,52,54,56-57H,8,16,18-20,23-25,27H2,1-7H3/b15-14+,29-22+/t30-,31+,32-,34+,36-,39-,40-,42?,43-,44?,45-,46+/m1/s1
InChIKeyJZEPCBXTTPAZEV-FBMIYBMJSA-N
XLogP4.73
TPSA179.94 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.13
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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 121289913) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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(N(C)C)C2O)[C@@H](CCN(CCn2cc(-c3ccsc3)nn2)Cc2ccccc2)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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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 JZEPCBXTTPAZEV-FBMIYBMJSA-N. The full InChI is InChI=1S/C46H67N5O9S/c1-8-40-36(27-52)22-29(2)14-15-38(53)30(3)23-34(45(31(4)39(54)24-41(55)59-40)60-46-44(57)42(49(6)7)43(56)32(5)58-46)16-18-50(25-33-12-10-9-11-13-33)19-20-51-26-37(47-48-51)35-17-21-61-28-35/h9-15,17,21-22,26,28,30-32,34,36,39-40,42-46,52,54,56-57H,8,16,18-20,23-25,27H2,1-7H3/b15-14+,29-22+/t30-,31+,32-,34+,36-,39-,40-,42?,43-,44?,45-,46+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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 866.13 g/mol, XLogP of 4.73, 14 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-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]amino]ethyl]-6-[(2R,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 121289913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).