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

C24H24N2O4 — CID 22064540

IUPAC5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(N)C(O)C(C)(C)O2
InChIInChI=1S/C24H24N2O4/c1-24(2)23(28)20(25)18-17(30-24)11-16(29-4)19-21(18)26(3)15-10-13-8-6-5-7-12(13)9-14(15)22(19)27/h5-11,20,23,28H,25H2,1-4H3
InChIKeyCNCFAAKEQPTIGL-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.39
Rot. Bonds1

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

5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one (PubChem CID 22064540) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one.

Molecular Properties

Compound Name5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
PubChem CID22064540
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(N)C(O)C(C)(C)O2
InChIInChI=1S/C24H24N2O4/c1-24(2)23(28)20(25)18-17(30-24)11-16(29-4)19-21(18)26(3)15-10-13-8-6-5-7-12(13)9-14(15)22(19)27/h5-11,20,23,28H,25H2,1-4H3
InChIKeyCNCFAAKEQPTIGL-UHFFFAOYSA-N
XLogP3.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The IUPAC name of 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one (CID 22064540) is 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one.
What is the SMILES notation for 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The canonical SMILES for 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(N)C(O)C(C)(C)O2.
What is the InChIKey of 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The InChIKey is CNCFAAKEQPTIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-24(2)23(28)20(25)18-17(30-24)11-16(29-4)19-21(18)26(3)15-10-13-8-6-5-7-12(13)9-14(15)22(19)27/h5-11,20,23,28H,25H2,1-4H3.
What are the key properties of 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one has a molecular weight of 404.47 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one is sourced from PubChem (CID 22064540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).