(2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione

C28H26N2O5 — CID 25102461

IUPAC(2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIInChI=1S/C28H26N2O5/c1-28-24(16-7-5-4-6-8-16)21-15-35-23-14-18(34-3)9-11-19(23)25(21)30(28)26(31)20-13-17(33-2)10-12-22(20)29-27(28)32/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
InChIKeyCSJGULNFOBLYTD-PUWQJRQGSA-N
MW470.53 g/mol
LogP4.40
Rot. Bonds3

About (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione

(2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione (PubChem CID 25102461) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione.

Molecular Properties

Compound Name(2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
PubChem CID25102461
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIInChI=1S/C28H26N2O5/c1-28-24(16-7-5-4-6-8-16)21-15-35-23-14-18(34-3)9-11-19(23)25(21)30(28)26(31)20-13-17(33-2)10-12-22(20)29-27(28)32/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
InChIKeyCSJGULNFOBLYTD-PUWQJRQGSA-N
XLogP4.40
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The IUPAC name of (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione (CID 25102461) is (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione.
What is the SMILES notation for (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The canonical SMILES for (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione is COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1.
What is the InChIKey of (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The InChIKey is CSJGULNFOBLYTD-PUWQJRQGSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-28-24(16-7-5-4-6-8-16)21-15-35-23-14-18(34-3)9-11-19(23)25(21)30(28)26(31)20-13-17(33-2)10-12-22(20)29-27(28)32/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1.
What are the key properties of (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
(2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione has a molecular weight of 470.53 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R,12R,13R)-6,19-dimethoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione is sourced from PubChem (CID 25102461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).