8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol

C21H18NO6+ — CID 21417676

IUPAC8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol
SMILESCOc1ccc2cc3c4c5c(c(OC)c(OC)c4cc[n+]3cc2c1O)OCO5
InChIInChI=1S/C21H17NO6/c1-24-15-5-4-11-8-14-16-12(6-7-22(14)9-13(11)17(15)23)18(25-2)20(26-3)21-19(16)27-10-28-21/h4-9H,10H2,1-3H3/p+1
InChIKeyYFFVKXAUKKAZAK-UHFFFAOYSA-O
MW380.38 g/mol
LogP3.19
Rot. Bonds3

About 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol

8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol (PubChem CID 21417676) has the molecular formula C21H18NO6+ and a molecular weight of 380.38 g/mol. Its IUPAC name is 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol.

Molecular Properties

Compound Name8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol
PubChem CID21417676
Molecular FormulaC21H18NO6+
Molecular Weight380.38 g/mol
Exact Mass380.11
IUPAC Name8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol
SMILESCOc1ccc2cc3c4c5c(c(OC)c(OC)c4cc[n+]3cc2c1O)OCO5
InChIInChI=1S/C21H17NO6/c1-24-15-5-4-11-8-14-16-12(6-7-22(14)9-13(11)17(15)23)18(25-2)20(26-3)21-19(16)27-10-28-21/h4-9H,10H2,1-3H3/p+1
InChIKeyYFFVKXAUKKAZAK-UHFFFAOYSA-O
XLogP3.19
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol?
The IUPAC name of 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol (CID 21417676) is 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol.
What is the SMILES notation for 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol?
The canonical SMILES for 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol is COc1ccc2cc3c4c5c(c(OC)c(OC)c4cc[n+]3cc2c1O)OCO5.
What is the InChIKey of 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol?
The InChIKey is YFFVKXAUKKAZAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17NO6/c1-24-15-5-4-11-8-14-16-12(6-7-22(14)9-13(11)17(15)23)18(25-2)20(26-3)21-19(16)27-10-28-21/h4-9H,10H2,1-3H3/p+1.
What are the key properties of 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol?
8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol has a molecular weight of 380.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,17-trimethoxy-4,6-dioxa-13-azoniapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaen-16-ol is sourced from PubChem (CID 21417676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).