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

C47H81NO11 — CID 59067019

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-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](CO[C@@H]3O[C@H](C)[C@@H](C)[C@@H](C)[C@H]3C)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C47H81NO11/c1-16-18-21-54-45-35(11)57-47(33(9)43(45)48(12)13)59-44-32(8)39(50)25-41(51)58-40(17-2)37(26-55-46-31(7)29(5)30(6)34(10)56-46)22-27(3)19-20-38(49)28(4)23-36(44)24-42(52-14)53-15/h16,18-20,22,28-37,39-40,42-47,50H,17,21,23-26H2,1-15H3/b18-16+,20-19+,27-22+/t28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,39-,40-,43-,44-,45-,46-,47+/m1/s1
InChIKeyTYFIOBAQLPJZJF-ZMANQTDDSA-N
MW836.16 g/mol
LogP7.38
Rot. Bonds14

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 59067019) has the molecular formula C47H81NO11 and a molecular weight of 836.16 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID59067019
Molecular FormulaC47H81NO11
Molecular Weight836.16 g/mol
Exact Mass835.58
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-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](CO[C@@H]3O[C@H](C)[C@@H](C)[C@@H](C)[C@H]3C)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C47H81NO11/c1-16-18-21-54-45-35(11)57-47(33(9)43(45)48(12)13)59-44-32(8)39(50)25-41(51)58-40(17-2)37(26-55-46-31(7)29(5)30(6)34(10)56-46)22-27(3)19-20-38(49)28(4)23-36(44)24-42(52-14)53-15/h16,18-20,22,28-37,39-40,42-47,50H,17,21,23-26H2,1-15H3/b18-16+,20-19+,27-22+/t28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,39-,40-,43-,44-,45-,46-,47+/m1/s1
InChIKeyTYFIOBAQLPJZJF-ZMANQTDDSA-N
XLogP7.38
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.16
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-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,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 59067019) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-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,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-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](CO[C@@H]3O[C@H](C)[C@@H](C)[C@@H](C)[C@H]3C)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@@H]1C.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is TYFIOBAQLPJZJF-ZMANQTDDSA-N. The full InChI is InChI=1S/C47H81NO11/c1-16-18-21-54-45-35(11)57-47(33(9)43(45)48(12)13)59-44-32(8)39(50)25-41(51)58-40(17-2)37(26-55-46-31(7)29(5)30(6)34(10)56-46)22-27(3)19-20-38(49)28(4)23-36(44)24-42(52-14)53-15/h16,18-20,22,28-37,39-40,42-47,50H,17,21,23-26H2,1-15H3/b18-16+,20-19+,27-22+/t28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,39-,40-,43-,44-,45-,46-,47+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 836.16 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(E)-but-2-enoxy]-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-[[(2R,3R,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 59067019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).