(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C40H69NO8 — CID 59107639

IUPAC(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESC/C=C/CO[C@H]1[C@H](N(C)C)[C@@H](C)[C@H](O[C@H]2[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CC)[C@@H](CC)OC(=O)C[C@@H](C)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C40H69NO8/c1-14-17-20-46-39-30(9)47-40(29(8)37(39)41(10)11)49-38-28(7)26(5)23-35(43)48-34(16-3)31(15-2)21-25(4)18-19-33(42)27(6)22-32(38)24-36(44-12)45-13/h14,17-19,21,26-32,34,36-40H,15-16,20,22-24H2,1-13H3/b17-14+,19-18+,25-21+/t26-,27-,28+,29-,30-,31+,32-,34-,37-,38-,39-,40+/m1/s1
InChIKeyHJOOHPIBQJPCHG-JNLSMFEFSA-N
MW691.99 g/mol
LogP7.39
Rot. Bonds12

About (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 59107639) has the molecular formula C40H69NO8 and a molecular weight of 691.99 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID59107639
Molecular FormulaC40H69NO8
Molecular Weight691.99 g/mol
Exact Mass691.50
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESC/C=C/CO[C@H]1[C@H](N(C)C)[C@@H](C)[C@H](O[C@H]2[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CC)[C@@H](CC)OC(=O)C[C@@H](C)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C40H69NO8/c1-14-17-20-46-39-30(9)47-40(29(8)37(39)41(10)11)49-38-28(7)26(5)23-35(43)48-34(16-3)31(15-2)21-25(4)18-19-33(42)27(6)22-32(38)24-36(44-12)45-13/h14,17-19,21,26-32,34,36-40H,15-16,20,22-24H2,1-13H3/b17-14+,19-18+,25-21+/t26-,27-,28+,29-,30-,31+,32-,34-,37-,38-,39-,40+/m1/s1
InChIKeyHJOOHPIBQJPCHG-JNLSMFEFSA-N
XLogP7.39
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.99
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-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,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 59107639) is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is C/C=C/CO[C@H]1[C@H](N(C)C)[C@@H](C)[C@H](O[C@H]2[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CC)[C@@H](CC)OC(=O)C[C@@H](C)[C@@H]2C)O[C@@H]1C.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is HJOOHPIBQJPCHG-JNLSMFEFSA-N. The full InChI is InChI=1S/C40H69NO8/c1-14-17-20-46-39-30(9)47-40(29(8)37(39)41(10)11)49-38-28(7)26(5)23-35(43)48-34(16-3)31(15-2)21-25(4)18-19-33(42)27(6)22-32(38)24-36(44-12)45-13/h14,17-19,21,26-32,34,36-40H,15-16,20,22-24H2,1-13H3/b17-14+,19-18+,25-21+/t26-,27-,28+,29-,30-,31+,32-,34-,37-,38-,39-,40+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 691.99 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 59107639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).