(2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one

C17H17NO6 — CID 25208285

IUPAC(2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
SMILESCN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@@]3(O)[C@@H]21)OCO5
InChIInChI=1S/C17H17NO6/c1-18-3-2-8-4-11(19)15-17(21,14(8)18)10-6-13-12(22-7-23-13)5-9(10)16(20)24-15/h4-6,11,14-15,19,21H,2-3,7H2,1H3/t11-,14+,15+,17+/m0/s1
InChIKeySFXPHQQLLAZNSN-LDXOSZSPSA-N
MW331.32 g/mol
LogP0.15
Rot. Bonds

About (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one

(2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one (PubChem CID 25208285) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one.

Molecular Properties

Compound Name(2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
PubChem CID25208285
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
SMILESCN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@@]3(O)[C@@H]21)OCO5
InChIInChI=1S/C17H17NO6/c1-18-3-2-8-4-11(19)15-17(21,14(8)18)10-6-13-12(22-7-23-13)5-9(10)16(20)24-15/h4-6,11,14-15,19,21H,2-3,7H2,1H3/t11-,14+,15+,17+/m0/s1
InChIKeySFXPHQQLLAZNSN-LDXOSZSPSA-N
XLogP0.15
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one 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 (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one?
The IUPAC name of (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one (CID 25208285) is (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one.
What is the SMILES notation for (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one?
The canonical SMILES for (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one is CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@@]3(O)[C@@H]21)OCO5.
What is the InChIKey of (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one?
The InChIKey is SFXPHQQLLAZNSN-LDXOSZSPSA-N. The full InChI is InChI=1S/C17H17NO6/c1-18-3-2-8-4-11(19)15-17(21,14(8)18)10-6-13-12(22-7-23-13)5-9(10)16(20)24-15/h4-6,11,14-15,19,21H,2-3,7H2,1H3/t11-,14+,15+,17+/m0/s1.
What are the key properties of (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one?
(2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one has a molecular weight of 331.32 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one is sourced from PubChem (CID 25208285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).