(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one

C23H22N2O5 — CID 68587948

IUPAC(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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)c1nc4ccccc4cc1n3C)[C@@H](O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C23H22N2O5/c1-23(2)22(28)21(27)17-15(30-23)10-14(29-4)16-19(17)25(3)13-9-11-7-5-6-8-12(11)24-18(13)20(16)26/h5-10,21-22,27-28H,1-4H3/t21-,22-/m1/s1
InChIKeyLAJQPNLOLWNMAR-FGZHOGPDSA-N
MW406.44 g/mol
LogP2.81
Rot. Bonds1

About (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one

(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one (PubChem CID 68587948) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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 Name(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
PubChem CID68587948
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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)c1nc4ccccc4cc1n3C)[C@@H](O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C23H22N2O5/c1-23(2)22(28)21(27)17-15(30-23)10-14(29-4)16-19(17)25(3)13-9-11-7-5-6-8-12(11)24-18(13)20(16)26/h5-10,21-22,27-28H,1-4H3/t21-,22-/m1/s1
InChIKeyLAJQPNLOLWNMAR-FGZHOGPDSA-N
XLogP2.81
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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 (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one (CID 68587948) is (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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 (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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 (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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)c1nc4ccccc4cc1n3C)[C@@H](O)[C@@H](O)C(C)(C)O2.
What is the InChIKey of (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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 LAJQPNLOLWNMAR-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-23(2)22(28)21(27)17-15(30-23)10-14(29-4)16-19(17)25(3)13-9-11-7-5-6-8-12(11)24-18(13)20(16)26/h5-10,21-22,27-28H,1-4H3/t21-,22-/m1/s1.
What are the key properties of (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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 406.44 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[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 68587948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).