(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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

C51H89NO11 — CID 59067012

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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]1CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](C)[C@@H](C)[C@H]2C)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC(OC)OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](OCCCC)[C@H](N(C)C)[C@H]2C)[C@H]1C
InChIInChI=1S/C51H89NO11/c1-17-20-24-57-44-29-45(54)62-43(19-3)41(30-59-50-35(8)33(6)34(7)38(11)60-50)26-31(4)22-23-42(53)32(5)27-40(28-46(55-15)56-16)48(36(44)9)63-51-37(10)47(52(13)14)49(39(12)61-51)58-25-21-18-2/h17,20,22-23,26,32-41,43-44,46-51H,18-19,21,24-25,27-30H2,1-16H3/b20-17+,23-22+,31-26+/t32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,43-,44-,47-,48-,49-,50-,51+/m1/s1
InChIKeyKWHWQCIURVJDJM-MFCIUTPTSA-N
MW892.27 g/mol
LogP9.20
Rot. Bonds18

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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 59067012) has the molecular formula C51H89NO11 and a molecular weight of 892.27 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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 CID59067012
Molecular FormulaC51H89NO11
Molecular Weight892.27 g/mol
Exact Mass891.64
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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]1CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](C)[C@@H](C)[C@H]2C)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC(OC)OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](OCCCC)[C@H](N(C)C)[C@H]2C)[C@H]1C
InChIInChI=1S/C51H89NO11/c1-17-20-24-57-44-29-45(54)62-43(19-3)41(30-59-50-35(8)33(6)34(7)38(11)60-50)26-31(4)22-23-42(53)32(5)27-40(28-46(55-15)56-16)48(36(44)9)63-51-37(10)47(52(13)14)49(39(12)61-51)58-25-21-18-2/h17,20,22-23,26,32-41,43-44,46-51H,18-19,21,24-25,27-30H2,1-16H3/b20-17+,23-22+,31-26+/t32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,43-,44-,47-,48-,49-,50-,51+/m1/s1
InChIKeyKWHWQCIURVJDJM-MFCIUTPTSA-N
XLogP9.20
TPSA120.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.27
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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 59067012) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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]1CC(=O)O[C@H](CC)[C@@H](CO[C@@H]2O[C@H](C)[C@@H](C)[C@@H](C)[C@H]2C)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC(OC)OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](OCCCC)[C@H](N(C)C)[C@H]2C)[C@H]1C.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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 KWHWQCIURVJDJM-MFCIUTPTSA-N. The full InChI is InChI=1S/C51H89NO11/c1-17-20-24-57-44-29-45(54)62-43(19-3)41(30-59-50-35(8)33(6)34(7)38(11)60-50)26-31(4)22-23-42(53)32(5)27-40(28-46(55-15)56-16)48(36(44)9)63-51-37(10)47(52(13)14)49(39(12)61-51)58-25-21-18-2/h17,20,22-23,26,32-41,43-44,46-51H,18-19,21,24-25,27-30H2,1-16H3/b20-17+,23-22+,31-26+/t32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,43-,44-,47-,48-,49-,50-,51+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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 892.27 g/mol, XLogP of 9.20, 18 rotatable bonds, 0 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)-4-[(E)-but-2-enoxy]-6-[(2R,3R,4R,5S,6R)-5-butoxy-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-7-(2,2-dimethoxyethyl)-16-ethyl-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 59067012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).