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

C39H67NO8 — CID 59107640

IUPAC(4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESC=CCO[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/C39H67NO8/c1-14-19-45-38-29(9)46-39(28(8)36(38)40(10)11)48-37-27(7)25(5)22-34(42)47-33(16-3)30(15-2)20-24(4)17-18-32(41)26(6)21-31(37)23-35(43-12)44-13/h14,17-18,20,25-31,33,35-39H,1,15-16,19,21-23H2,2-13H3/b18-17+,24-20+/t25-,26-,27+,28-,29-,30+,31-,33-,36-,37-,38-,39+/m1/s1
InChIKeyRRGYUTXLEQOGCG-NHWLOYHWSA-N
MW677.96 g/mol
LogP7.00
Rot. Bonds12

About (4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 59107640) has the molecular formula C39H67NO8 and a molecular weight of 677.96 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID59107640
Molecular FormulaC39H67NO8
Molecular Weight677.96 g/mol
Exact Mass677.49
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESC=CCO[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/C39H67NO8/c1-14-19-45-38-29(9)46-39(28(8)36(38)40(10)11)48-37-27(7)25(5)22-34(42)47-33(16-3)30(15-2)20-24(4)17-18-32(41)26(6)21-31(37)23-35(43-12)44-13/h14,17-18,20,25-31,33,35-39H,1,15-16,19,21-23H2,2-13H3/b18-17+,24-20+/t25-,26-,27+,28-,29-,30+,31-,33-,36-,37-,38-,39+/m1/s1
InChIKeyRRGYUTXLEQOGCG-NHWLOYHWSA-N
XLogP7.00
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.96
LogP ≤ 57.00
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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 59107640) is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is C=CCO[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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is RRGYUTXLEQOGCG-NHWLOYHWSA-N. The full InChI is InChI=1S/C39H67NO8/c1-14-19-45-38-29(9)46-39(28(8)36(38)40(10)11)48-37-27(7)25(5)22-34(42)47-33(16-3)30(15-2)20-24(4)17-18-32(41)26(6)21-31(37)23-35(43-12)44-13/h14,17-18,20,25-31,33,35-39H,1,15-16,19,21-23H2,2-13H3/b18-17+,24-20+/t25-,26-,27+,28-,29-,30+,31-,33-,36-,37-,38-,39+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 677.96 g/mol, XLogP of 7.00, 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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-15,16-diethyl-4,5,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 59107640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).