(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione

C36H62N2O9 — CID 140874663

IUPAC(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO
InChIInChI=1S/C36H62N2O9/c1-8-30-27(21-39)18-22(2)12-13-28(40)23(3)19-26(14-17-38-15-10-9-11-16-38)35(24(4)29(41)20-31(42)46-30)47-36-34(44)32(37(6)7)33(43)25(5)45-36/h12-13,18,23-27,29-30,32-36,39,41,43-44H,8-11,14-17,19-21H2,1-7H3/b13-12-,22-18-/t23-,24+,25-,26+,27-,29-,30-,32+,33-,34-,35-,36+/m1/s1
InChIKeyABAAFZDFQGVJIM-CAQUALGESA-N
MW666.90 g/mol
LogP2.69
Rot. Bonds8

About (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 140874663) has the molecular formula C36H62N2O9 and a molecular weight of 666.90 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID140874663
Molecular FormulaC36H62N2O9
Molecular Weight666.90 g/mol
Exact Mass666.45
IUPAC Name(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO
InChIInChI=1S/C36H62N2O9/c1-8-30-27(21-39)18-22(2)12-13-28(40)23(3)19-26(14-17-38-15-10-9-11-16-38)35(24(4)29(41)20-31(42)46-30)47-36-34(44)32(37(6)7)33(43)25(5)45-36/h12-13,18,23-27,29-30,32-36,39,41,43-44H,8-11,14-17,19-21H2,1-7H3/b13-12-,22-18-/t23-,24+,25-,26+,27-,29-,30-,32+,33-,34-,35-,36+/m1/s1
InChIKeyABAAFZDFQGVJIM-CAQUALGESA-N
XLogP2.69
TPSA149.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Related Compounds

(4R,5S,6S,7R,9R,11E,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 138988111
(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 171920808
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3S,4S,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 124870660
(11Z,13E)-15-(diethylaminomethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 138734073
(4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 177418524
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 131708941
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(prop-2-ynylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 130456281
2-[(11Z,13Z)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 23277587
(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 154703839
cyclohexane;2-[(11E,13E)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;(11E,13E)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione;(11E,13E)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione;(11E,13E)-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane;dihydrobromide
CID 162176043
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-(1,3-dihydroisoindol-2-ylmethyl)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 134539371
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-(2-phenylethylamino)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 14525121

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 140874663) is (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO.
What is the InChIKey of (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is ABAAFZDFQGVJIM-CAQUALGESA-N. The full InChI is InChI=1S/C36H62N2O9/c1-8-30-27(21-39)18-22(2)12-13-28(40)23(3)19-26(14-17-38-15-10-9-11-16-38)35(24(4)29(41)20-31(42)46-30)47-36-34(44)32(37(6)7)33(43)25(5)45-36/h12-13,18,23-27,29-30,32-36,39,41,43-44H,8-11,14-17,19-21H2,1-7H3/b13-12-,22-18-/t23-,24+,25-,26+,27-,29-,30-,32+,33-,34-,35-,36+/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 666.90 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11Z,13Z,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-(2-piperidin-1-ylethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 140874663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).