(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate

C28H29NO6 — CID 22064511

IUPAC(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate
SMILESCCCC(=O)OC1C(O)c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C
InChIInChI=1S/C28H29NO6/c1-6-9-21(30)34-27-26(32)23-20(35-28(27,2)3)14-19(33-5)22-24(23)29(4)18-13-16-11-8-7-10-15(16)12-17(18)25(22)31/h7-8,10-14,26-27,32H,6,9H2,1-5H3
InChIKeyLGMFSDGDFKMBNN-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.77
Rot. Bonds4

About (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate

(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate (PubChem CID 22064511) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate.

Molecular Properties

Compound Name(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate
PubChem CID22064511
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate
SMILESCCCC(=O)OC1C(O)c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C
InChIInChI=1S/C28H29NO6/c1-6-9-21(30)34-27-26(32)23-20(35-28(27,2)3)14-19(33-5)22-24(23)29(4)18-13-16-11-8-7-10-15(16)12-17(18)25(22)31/h7-8,10-14,26-27,32H,6,9H2,1-5H3
InChIKeyLGMFSDGDFKMBNN-UHFFFAOYSA-N
XLogP4.77
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate?
The IUPAC name of (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate (CID 22064511) is (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate.
What is the SMILES notation for (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate?
The canonical SMILES for (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate is CCCC(=O)OC1C(O)c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC1(C)C.
What is the InChIKey of (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate?
The InChIKey is LGMFSDGDFKMBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-6-9-21(30)34-27-26(32)23-20(35-28(27,2)3)14-19(33-5)22-24(23)29(4)18-13-16-11-8-7-10-15(16)12-17(18)25(22)31/h7-8,10-14,26-27,32H,6,9H2,1-5H3.
What are the key properties of (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate?
(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate has a molecular weight of 475.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate is sourced from PubChem (CID 22064511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).