(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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

C46H79NO11 — CID 59067020

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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=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](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/C46H79NO11/c1-16-20-53-44-34(11)56-46(32(9)42(44)47(12)13)58-43-31(8)38(49)24-40(50)57-39(17-2)36(25-54-45-30(7)28(5)29(6)33(10)55-45)21-26(3)18-19-37(48)27(4)22-35(43)23-41(51-14)52-15/h16,18-19,21,27-36,38-39,41-46,49H,1,17,20,22-25H2,2-15H3/b19-18+,26-21+/t27-,28-,29+,30-,31+,32-,33-,34-,35-,36-,38-,39-,42-,43-,44-,45-,46+/m1/s1
InChIKeyISTVHZIBZWXNDX-RXUJCWCISA-N
MW822.13 g/mol
LogP6.99
Rot. Bonds14

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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 59067020) has the molecular formula C46H79NO11 and a molecular weight of 822.13 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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 CID59067020
Molecular FormulaC46H79NO11
Molecular Weight822.13 g/mol
Exact Mass821.57
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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=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](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/C46H79NO11/c1-16-20-53-44-34(11)56-46(32(9)42(44)47(12)13)58-43-31(8)38(49)24-40(50)57-39(17-2)36(25-54-45-30(7)28(5)29(6)33(10)55-45)21-26(3)18-19-37(48)27(4)22-35(43)23-41(51-14)52-15/h16,18-19,21,27-36,38-39,41-46,49H,1,17,20,22-25H2,2-15H3/b19-18+,26-21+/t27-,28-,29+,30-,31+,32-,33-,34-,35-,36-,38-,39-,42-,43-,44-,45-,46+/m1/s1
InChIKeyISTVHZIBZWXNDX-RXUJCWCISA-N
XLogP6.99
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.13
LogP ≤ 56.99
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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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 59067020) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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=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](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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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 ISTVHZIBZWXNDX-RXUJCWCISA-N. The full InChI is InChI=1S/C46H79NO11/c1-16-20-53-44-34(11)56-46(32(9)42(44)47(12)13)58-43-31(8)38(49)24-40(50)57-39(17-2)36(25-54-45-30(7)28(5)29(6)33(10)55-45)21-26(3)18-19-37(48)27(4)22-35(43)23-41(51-14)52-15/h16,18-19,21,27-36,38-39,41-46,49H,1,17,20,22-25H2,2-15H3/b19-18+,26-21+/t27-,28-,29+,30-,31+,32-,33-,34-,35-,36-,38-,39-,42-,43-,44-,45-,46+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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 822.13 g/mol, XLogP of 6.99, 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)-7-(2,2-dimethoxyethyl)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-3,6-dimethyl-5-prop-2-enoxyoxan-2-yl]oxy-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 59067020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).