(5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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

C33H29N3O7 — CID 146273931

IUPAC(5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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(cc1c2/C=C/c1ccc(N2CCOCC2)cc1)OCO3
InChIInChI=1S/C33H29N3O7/c1-2-33(39)25-14-27-30-23(16-36(27)31(37)24(25)17-41-32(33)38)21(22-13-28-29(43-18-42-28)15-26(22)34-30)8-5-19-3-6-20(7-4-19)35-9-11-40-12-10-35/h3-8,13-15,39H,2,9-12,16-18H2,1H3/b8-5+/t33-/m0/s1
InChIKeyRNPKYEIANPNNPX-GBMFXBNPSA-N
MW579.61 g/mol
LogP3.82
Rot. Bonds4

About (5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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 146273931) has the molecular formula C33H29N3O7 and a molecular weight of 579.61 g/mol. Its IUPAC name is (5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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 CID146273931
Molecular FormulaC33H29N3O7
Molecular Weight579.61 g/mol
Exact Mass579.20
IUPAC Name(5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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(cc1c2/C=C/c1ccc(N2CCOCC2)cc1)OCO3
InChIInChI=1S/C33H29N3O7/c1-2-33(39)25-14-27-30-23(16-36(27)31(37)24(25)17-41-32(33)38)21(22-13-28-29(43-18-42-28)15-26(22)34-30)8-5-19-3-6-20(7-4-19)35-9-11-40-12-10-35/h3-8,13-15,39H,2,9-12,16-18H2,1H3/b8-5+/t33-/m0/s1
InChIKeyRNPKYEIANPNNPX-GBMFXBNPSA-N
XLogP3.82
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze (5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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-14-[(E)-4-(ethylamino)but-1-enyl]-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 170289014
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
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
(5S)-14-[2-(3,5-difluoro-4-morpholin-4-ylphenyl)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 146275675
(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
3-[(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]propanal
CID 170162046
(5S)-5-ethyl-5-hydroxy-14-(3-methoxyprop-1-ynyl)-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 171408120
(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-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)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)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 139571917
(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
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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 146273931) is (5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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(cc1c2/C=C/c1ccc(N2CCOCC2)cc1)OCO3.
What is the InChIKey of (5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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 RNPKYEIANPNNPX-GBMFXBNPSA-N. The full InChI is InChI=1S/C33H29N3O7/c1-2-33(39)25-14-27-30-23(16-36(27)31(37)24(25)17-41-32(33)38)21(22-13-28-29(43-18-42-28)15-26(22)34-30)8-5-19-3-6-20(7-4-19)35-9-11-40-12-10-35/h3-8,13-15,39H,2,9-12,16-18H2,1H3/b8-5+/t33-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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 579.61 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-hydroxy-14-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-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 146273931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).