(5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

C29H31N3O6 — CID 146275686

IUPAC(5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCN1CCCCC1C)OCO3
InChIInChI=1S/C29H31N3O6/c1-3-29(35)21-11-23-26-19(13-32(23)27(33)20(21)14-36-28(29)34)17(7-9-31-8-5-4-6-16(31)2)18-10-24-25(38-15-37-24)12-22(18)30-26/h10-12,16,35H,3-9,13-15H2,1-2H3/t16?,29-/m0/s1
InChIKeyWVCXFQYAISGYPP-GSJMWFLZSA-N
MW517.58 g/mol
LogP3.23
Rot. Bonds4

About (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

(5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (PubChem CID 146275686) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.

Molecular Properties

Compound Name(5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
PubChem CID146275686
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name(5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCN1CCCCC1C)OCO3
InChIInChI=1S/C29H31N3O6/c1-3-29(35)21-11-23-26-19(13-32(23)27(33)20(21)14-36-28(29)34)17(7-9-31-8-5-4-6-16(31)2)18-10-24-25(38-15-37-24)12-22(18)30-26/h10-12,16,35H,3-9,13-15H2,1-2H3/t16?,29-/m0/s1
InChIKeyWVCXFQYAISGYPP-GSJMWFLZSA-N
XLogP3.23
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione with MolForge

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Related Compounds

(5S)-5-ethyl-5-hydroxy-14-(2-piperidin-1-ylethyl)-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 146273932
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
5-ethyl-5-hydroxy-14-[2-(propan-2-ylamino)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 15513746
(5S)-14-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 165141058
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
(5S)-14-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571853
2-amino-N-[(2S)-4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]butan-2-yl]acetamide
CID 171408148
(5S)-14-[2-[4-(cyclohexylamino)-3-fluorophenyl]ethyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 164785184
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571743
(5S)-5-ethyl-5-hydroxy-14-[(4-hydroxybutylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571868
N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide
CID 170411197
2-amino-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-N-propylacetamide
CID 171407905

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The IUPAC name of (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione (CID 146275686) is (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione.
What is the SMILES notation for (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The canonical SMILES for (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCN1CCCCC1C)OCO3.
What is the InChIKey of (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
The InChIKey is WVCXFQYAISGYPP-GSJMWFLZSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-3-29(35)21-11-23-26-19(13-32(23)27(33)20(21)14-36-28(29)34)17(7-9-31-8-5-4-6-16(31)2)18-10-24-25(38-15-37-24)12-22(18)30-26/h10-12,16,35H,3-9,13-15H2,1-2H3/t16?,29-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione?
(5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione has a molecular weight of 517.58 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-hydroxy-14-[2-(2-methylpiperidin-1-yl)ethyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione is sourced from PubChem (CID 146275686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).