(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione

C20H21NO5 — CID 102095760

IUPAC(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione
SMILESC[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)oc(=O)c(=O)n5O
InChIInChI=1S/C20H21NO5/c1-20-7-6-11-12(14(20)4-5-17(20)22)3-2-10-8-16-15(9-13(10)11)21(25)18(23)19(24)26-16/h8-9,11-12,14,25H,2-7H2,1H3/t11-,12+,14-,20-/m0/s1
InChIKeyHZSFEPOHWKCMKY-WJKPGLSRSA-N
MW355.39 g/mol
LogP2.62
Rot. Bonds

About (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione

(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione (PubChem CID 102095760) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione.

Molecular Properties

Compound Name(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione
PubChem CID102095760
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione
SMILESC[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)oc(=O)c(=O)n5O
InChIInChI=1S/C20H21NO5/c1-20-7-6-11-12(14(20)4-5-17(20)22)3-2-10-8-16-15(9-13(10)11)21(25)18(23)19(24)26-16/h8-9,11-12,14,25H,2-7H2,1H3/t11-,12+,14-,20-/m0/s1
InChIKeyHZSFEPOHWKCMKY-WJKPGLSRSA-N
XLogP2.62
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione?
The IUPAC name of (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione (CID 102095760) is (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione.
What is the SMILES notation for (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione?
The canonical SMILES for (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione is C[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)oc(=O)c(=O)n5O.
What is the InChIKey of (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione?
The InChIKey is HZSFEPOHWKCMKY-WJKPGLSRSA-N. The full InChI is InChI=1S/C20H21NO5/c1-20-7-6-11-12(14(20)4-5-17(20)22)3-2-10-8-16-15(9-13(10)11)21(25)18(23)19(24)26-16/h8-9,11-12,14,25H,2-7H2,1H3/t11-,12+,14-,20-/m0/s1.
What are the key properties of (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione?
(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione has a molecular weight of 355.39 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione is sourced from PubChem (CID 102095760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).