(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

C27H27N3O6 — CID 170289014

IUPAC(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
SMILESCCNCC/C=C/c1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C27H27N3O6/c1-3-27(33)19-10-21-24-17(12-30(21)25(31)18(19)13-34-26(27)32)15(7-5-6-8-28-4-2)16-9-22-23(36-14-35-22)11-20(16)29-24/h5,7,9-11,28,33H,3-4,6,8,12-14H2,1-2H3/b7-5+/t27-/m0/s1
InChIKeyFKSVDIRSVPLNLS-LKMOGQEYSA-N
MW489.53 g/mol
LogP2.82
Rot. Bonds6

About (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

(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 (PubChem CID 170289014) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170289014
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name(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
SMILESCCNCC/C=C/c1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C27H27N3O6/c1-3-27(33)19-10-21-24-17(12-30(21)25(31)18(19)13-34-26(27)32)15(7-5-6-8-28-4-2)16-9-22-23(36-14-35-22)11-20(16)29-24/h5,7,9-11,28,33H,3-4,6,8,12-14H2,1-2H3/b7-5+/t27-/m0/s1
InChIKeyFKSVDIRSVPLNLS-LKMOGQEYSA-N
XLogP2.82
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(19S)-19-ethyl-10-[(E)-4-(ethylamino)but-1-enyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408306
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
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
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)-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
(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
2-[[(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]methylamino]ethanesulfonamide
CID 165140960
(5S)-5-ethyl-5-hydroxy-14-[[3-(4-methylpiperazin-1-yl)propylamino]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 165141065
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNCC/C=C/c1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of (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?
The InChIKey is FKSVDIRSVPLNLS-LKMOGQEYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-3-27(33)19-10-21-24-17(12-30(21)25(31)18(19)13-34-26(27)32)15(7-5-6-8-28-4-2)16-9-22-23(36-14-35-22)11-20(16)29-24/h5,7,9-11,28,33H,3-4,6,8,12-14H2,1-2H3/b7-5+/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170289014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).