(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

C40H71N3O8 — CID 138734073

IUPAC(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
SMILESCCC1OC(=O)CC(O)C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CCN2CCCCC2)CC(C)C(=O)/C=C\C(C)=C\C1CN(CC)CC
InChIInChI=1S/C40H71N3O8/c1-10-34-31(25-42(11-2)12-3)22-26(4)16-17-32(44)27(5)23-30(18-21-43-19-14-13-15-20-43)39(28(6)33(45)24-35(46)50-34)51-40-38(48)36(41(8)9)37(47)29(7)49-40/h16-17,22,27-31,33-34,36-40,45,47-48H,10-15,18-21,23-25H2,1-9H3/b17-16-,26-22+/t27?,28?,29-,30?,31?,33?,34?,36+,37-,38-,39?,40+/m1/s1
InChIKeyOOUGABIIAIYIEA-JEBDVGBWSA-N
MW722.02 g/mol
LogP4.04
Rot. Bonds11

About (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

(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 (PubChem CID 138734073) has the molecular formula C40H71N3O8 and a molecular weight of 722.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138734073
Molecular FormulaC40H71N3O8
Molecular Weight722.02 g/mol
Exact Mass721.52
IUPAC Name(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
SMILESCCC1OC(=O)CC(O)C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CCN2CCCCC2)CC(C)C(=O)/C=C\C(C)=C\C1CN(CC)CC
InChIInChI=1S/C40H71N3O8/c1-10-34-31(25-42(11-2)12-3)22-26(4)16-17-32(44)27(5)23-30(18-21-43-19-14-13-15-20-43)39(28(6)33(45)24-35(46)50-34)51-40-38(48)36(41(8)9)37(47)29(7)49-40/h16-17,22,27-31,33-34,36-40,45,47-48H,10-15,18-21,23-25H2,1-9H3/b17-16-,26-22+/t27?,28?,29-,30?,31?,33?,34?,36+,37-,38-,39?,40+/m1/s1
InChIKeyOOUGABIIAIYIEA-JEBDVGBWSA-N
XLogP4.04
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.02
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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)-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,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
(4S,6S,11E,13Z,15R)-6-[(2R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 16758178
(4R,5S,6S,7R,9R,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 6321340
(4R,5S,6S,7R,9R,11Z,13Z,15R,16S)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 24870796
(4R,5S,6S,7S,9R,15R,16R)-6-[(2R,3R,4S,5R,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-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 131632583

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1OC(=O)CC(O)C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CCN2CCCCC2)CC(C)C(=O)/C=C\C(C)=C\C1CN(CC)CC.
What is the InChIKey of (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?
The InChIKey is OOUGABIIAIYIEA-JEBDVGBWSA-N. The full InChI is InChI=1S/C40H71N3O8/c1-10-34-31(25-42(11-2)12-3)22-26(4)16-17-32(44)27(5)23-30(18-21-43-19-14-13-15-20-43)39(28(6)33(45)24-35(46)50-34)51-40-38(48)36(41(8)9)37(47)29(7)49-40/h16-17,22,27-31,33-34,36-40,45,47-48H,10-15,18-21,23-25H2,1-9H3/b17-16-,26-22+/t27?,28?,29-,30?,31?,33?,34?,36+,37-,38-,39?,40+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 722.02 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138734073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).