20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C23H21NO7 — CID 11796527

IUPAC20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n(CCCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C23H21NO7/c1-28-16-7-12-15(10-17(16)29-2)23(27)24(5-3-4-6-25)21-13-8-18-19(31-11-30-18)9-14(13)22(26)20(12)21/h7-10,25H,3-6,11H2,1-2H3
InChIKeyZQOKSNOLDMYSAQ-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.73
Rot. Bonds6

About 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 11796527) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

Compound Name20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
PubChem CID11796527
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n(CCCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C23H21NO7/c1-28-16-7-12-15(10-17(16)29-2)23(27)24(5-3-4-6-25)21-13-8-18-19(31-11-30-18)9-14(13)22(26)20(12)21/h7-10,25H,3-6,11H2,1-2H3
InChIKeyZQOKSNOLDMYSAQ-UHFFFAOYSA-N
XLogP2.73
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The IUPAC name of 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 11796527) is 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.
What is the SMILES notation for 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The canonical SMILES for 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c3c(n(CCCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.
What is the InChIKey of 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The InChIKey is ZQOKSNOLDMYSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-28-16-7-12-15(10-17(16)29-2)23(27)24(5-3-4-6-25)21-13-8-18-19(31-11-30-18)9-14(13)22(26)20(12)21/h7-10,25H,3-6,11H2,1-2H3.
What are the key properties of 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 423.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-hydroxybutyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 11796527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).