(14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C25H27NO4 — CID 176792720

About (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

(14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792720) has the molecular formula C25H27NO4 and a molecular weight of 408.51 g/mol. Its IUPAC name is (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

• Compound Name: (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• PubChem CID: 176792720
• Molecular Formula: C25H27NO4
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.21
• IUPAC Name: (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
• SMILES: [2H]C([2H])([2H])Oc1c(OC)ccc2c1[C@H](C1CCCC1)N1CCc3cc4c(cc3C1=C2)OCO4
• InChI: InChI=1S/C25H27NO4/c1-27-20-8-7-17-11-19-18-13-22-21(29-14-30-22)12-16(18)9-10-26(19)24(15-5-3-4-6-15)23(17)25(20)28-2/h7-8,11-13,15,24H,3-6,9-10,14H2,1-2H3/t24-/m0/s1/i2D3
• InChIKey: FCVBXNIFFIYTOB-QKGYKGGZSA-N
• XLogP: 5.03
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The IUPAC name of (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792720) is (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

What is the SMILES notation for (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The canonical SMILES for (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is [2H]C([2H])([2H])Oc1c(OC)ccc2c1[C@H](C1CCCC1)N1CCc3cc4c(cc3C1=C2)OCO4.

What is the InChIKey of (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

The InChIKey is FCVBXNIFFIYTOB-QKGYKGGZSA-N. The full InChI is InChI=1S/C25H27NO4/c1-27-20-8-7-17-11-19-18-13-22-21(29-14-30-22)12-16(18)9-10-26(19)24(15-5-3-4-6-15)23(17)25(20)28-2/h7-8,11-13,15,24H,3-6,9-10,14H2,1-2H3/t24-/m0/s1/i2D3.

What are the key properties of (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?

(14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 408.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).