10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one

C41H35N3O2 — CID 171402724

About 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one

10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one (PubChem CID 171402724) has the molecular formula C41H35N3O2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one.

Molecular Properties

• Compound Name: 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one
• PubChem CID: 171402724
• Molecular Formula: C41H35N3O2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.27
• IUPAC Name: 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one
• SMILES: O=c1oc2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2c2ccccc12)c34)C1CC2CC(CC7C2)C1)C1CC2CC(C1)CC5C2
• InChI: InChI=1S/C41H35N3O2/c45-41-27-4-2-1-3-26(27)35-31(46-41)15-28-34-29(16-42-38-24-11-18-5-19(12-24)8-22(7-18)32(34)38)44-30-17-43-39-25-13-20-6-21(14-25)10-23(9-20)33(39)36(30)37(35)40(28)44/h1-4,15-25H,5-14H2
• InChIKey: VFMHOFVQLYQMAW-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 60.40 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one?

The IUPAC name of 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one (CID 171402724) is 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one.

What is the SMILES notation for 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one?

The canonical SMILES for 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one is O=c1oc2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2c2ccccc12)c34)C1CC2CC(CC7C2)C1)C1CC2CC(C1)CC5C2.

What is the InChIKey of 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one?

The InChIKey is VFMHOFVQLYQMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N3O2/c45-41-27-4-2-1-3-26(27)35-31(46-41)15-28-34-29(16-42-38-24-11-18-5-19(12-24)8-22(7-18)32(34)38)44-30-17-43-39-25-13-20-6-21(14-25)10-23(9-20)33(39)36(30)37(35)40(28)44/h1-4,15-25H,5-14H2.

What are the key properties of 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one?

10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one has a molecular weight of 601.75 g/mol, XLogP of 9.67, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one is sourced from PubChem (CID 171402724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).