17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one

C37H29NO3 — CID 164758722

About 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one

17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one (PubChem CID 164758722) has the molecular formula C37H29NO3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one.

Molecular Properties

• Compound Name: 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one
• PubChem CID: 164758722
• Molecular Formula: C37H29NO3
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.21
• IUPAC Name: 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one
• SMILES: O=c1c2ccc(C3CCCCC3)cc2oc2cc3oc4c(N(c5ccccc5)c5ccccc5)cccc4c3cc12
• InChI: InChI=1S/C37H29NO3/c39-36-29-20-19-25(24-11-4-1-5-12-24)21-33(29)40-35-23-34-30(22-31(35)36)28-17-10-18-32(37(28)41-34)38(26-13-6-2-7-14-26)27-15-8-3-9-16-27/h2-3,6-10,13-24H,1,4-5,11-12H2
• InChIKey: XWFKQCFLTDJKRG-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 46.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one?

The IUPAC name of 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one (CID 164758722) is 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one.

What is the SMILES notation for 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one?

The canonical SMILES for 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one is O=c1c2ccc(C3CCCCC3)cc2oc2cc3oc4c(N(c5ccccc5)c5ccccc5)cccc4c3cc12.

What is the InChIKey of 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one?

The InChIKey is XWFKQCFLTDJKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NO3/c39-36-29-20-19-25(24-11-4-1-5-12-24)21-33(29)40-35-23-34-30(22-31(35)36)28-17-10-18-32(37(28)41-34)38(26-13-6-2-7-14-26)27-15-8-3-9-16-27/h2-3,6-10,13-24H,1,4-5,11-12H2.

What are the key properties of 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one?

17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one has a molecular weight of 535.64 g/mol, XLogP of 10.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-cyclohexyl-8-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one is sourced from PubChem (CID 164758722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).