(18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

C27H23N4O6+ — CID 10097407

IUPAC(18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccncc1)OCCO3
InChIInChI=1S/C27H23N4O6/c1-2-27(34)19-10-21-24-17(13-31(21)25(32)18(19)14-37-26(27)33)16(12-30-5-3-28-4-6-30)15-9-22-23(11-20(15)29-24)36-8-7-35-22/h3-6,9-11,34H,2,7-8,12-14H2,1H3/q+1/t27-/m0/s1
InChIKeySXEKZVUTWLJFNH-MHZLTWQESA-N
MW499.50 g/mol
LogP1.58
Rot. Bonds3

About (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

(18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione (PubChem CID 10097407) has the molecular formula C27H23N4O6+ and a molecular weight of 499.50 g/mol. Its IUPAC name is (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione.

Molecular Properties

Compound Name(18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
PubChem CID10097407
Molecular FormulaC27H23N4O6+
Molecular Weight499.50 g/mol
Exact Mass499.16
IUPAC Name(18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccncc1)OCCO3
InChIInChI=1S/C27H23N4O6/c1-2-27(34)19-10-21-24-17(13-31(21)25(32)18(19)14-37-26(27)33)16(12-30-5-3-28-4-6-30)15-9-22-23(11-20(15)29-24)36-8-7-35-22/h3-6,9-11,34H,2,7-8,12-14H2,1H3/q+1/t27-/m0/s1
InChIKeySXEKZVUTWLJFNH-MHZLTWQESA-N
XLogP1.58
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione with MolForge

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Related Compounds

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
(18S)-18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
CID 100945695
(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
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-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
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]propanoic acid
CID 165078515
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-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)-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)-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
ethyl-[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]ethyl]carbamic acid
CID 170162949
(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 (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?
The IUPAC name of (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione (CID 10097407) is (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione.
What is the SMILES notation for (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?
The canonical SMILES for (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccncc1)OCCO3.
What is the InChIKey of (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?
The InChIKey is SXEKZVUTWLJFNH-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23N4O6/c1-2-27(34)19-10-21-24-17(13-31(21)25(32)18(19)14-37-26(27)33)16(12-30-5-3-28-4-6-30)15-9-22-23(11-20(15)29-24)36-8-7-35-22/h3-6,9-11,34H,2,7-8,12-14H2,1H3/q+1/t27-/m0/s1.
What are the key properties of (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?
(18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione has a molecular weight of 499.50 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-ethyl-18-hydroxy-2-(pyrazin-1-ium-1-ylmethyl)-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione is sourced from PubChem (CID 10097407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).