17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

C18H11NO5 — CID 500429

IUPAC17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
SMILESCOc1c(O)ccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3
InChIInChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3
InChIKeyIVWNIIWOWTWWKH-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.89
Rot. Bonds1

About 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one (PubChem CID 500429) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one.

Molecular Properties

Compound Name17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
PubChem CID500429
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
SMILESCOc1c(O)ccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3
InChIInChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3
InChIKeyIVWNIIWOWTWWKH-UHFFFAOYSA-N
XLogP2.89
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one?
The IUPAC name of 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one (CID 500429) is 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one.
What is the SMILES notation for 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one?
The canonical SMILES for 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one is COc1c(O)ccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3.
What is the InChIKey of 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one?
The InChIKey is IVWNIIWOWTWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3.
What are the key properties of 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one?
17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one has a molecular weight of 321.29 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one is sourced from PubChem (CID 500429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).