(18S)-18-ethyl-18-hydroxy-2-(pyridin-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

C28H24N3O6+ — CID 10626137

IUPAC(18S)-18-ethyl-18-hydroxy-2-(pyridin-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+]1ccccc1)OCCO3
InChIInChI=1S/C28H24N3O6/c1-2-28(34)20-11-22-25-18(14-31(22)26(32)19(20)15-37-27(28)33)17(13-30-6-4-3-5-7-30)16-10-23-24(12-21(16)29-25)36-9-8-35-23/h3-7,10-12,34H,2,8-9,13-15H2,1H3/q+1/t28-/m0/s1
InChIKeyKFDRYMKNYWBGSS-NDEPHWFRSA-N
MW498.52 g/mol
LogP2.19
Rot. Bonds3

About (18S)-18-ethyl-18-hydroxy-2-(pyridin-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-(pyridin-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 10626137) has the molecular formula C28H24N3O6+ and a molecular weight of 498.52 g/mol. Its IUPAC name is (18S)-18-ethyl-18-hydroxy-2-(pyridin-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-(pyridin-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 CID10626137
Molecular FormulaC28H24N3O6+
Molecular Weight498.52 g/mol
Exact Mass498.17
IUPAC Name(18S)-18-ethyl-18-hydroxy-2-(pyridin-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+]1ccccc1)OCCO3
InChIInChI=1S/C28H24N3O6/c1-2-28(34)20-11-22-25-18(14-31(22)26(32)19(20)15-37-27(28)33)17(13-30-6-4-3-5-7-30)16-10-23-24(12-21(16)29-25)36-9-8-35-23/h3-7,10-12,34H,2,8-9,13-15H2,1H3/q+1/t28-/m0/s1
InChIKeyKFDRYMKNYWBGSS-NDEPHWFRSA-N
XLogP2.19
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (18S)-18-ethyl-18-hydroxy-2-(pyridin-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (18S)-18-ethyl-18-hydroxy-2-(pyridin-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-(pyridin-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 10626137) is (18S)-18-ethyl-18-hydroxy-2-(pyridin-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-(pyridin-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-(pyridin-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+]1ccccc1)OCCO3.
What is the InChIKey of (18S)-18-ethyl-18-hydroxy-2-(pyridin-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 KFDRYMKNYWBGSS-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24N3O6/c1-2-28(34)20-11-22-25-18(14-31(22)26(32)19(20)15-37-27(28)33)17(13-30-6-4-3-5-7-30)16-10-23-24(12-21(16)29-25)36-9-8-35-23/h3-7,10-12,34H,2,8-9,13-15H2,1H3/q+1/t28-/m0/s1.
What are the key properties of (18S)-18-ethyl-18-hydroxy-2-(pyridin-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-(pyridin-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 498.52 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-ethyl-18-hydroxy-2-(pyridin-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 10626137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).