(14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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

C25H26Cl3NO4 — CID 176792476

About (14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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 176792476) has the molecular formula C25H26Cl3NO4 and a molecular weight of 510.85 g/mol. Its IUPAC name is (14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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: 176792476
• Molecular Formula: C25H26Cl3NO4
• Molecular Weight: 510.85 g/mol
• Exact Mass: 509.09
• IUPAC Name: (14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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: CCCCC1=C2c3cc4c(cc3CCN2[C@H](C(Cl)(Cl)Cl)c2c1ccc(OC)c2OC)OCO4
• InChI: InChI=1S/C25H26Cl3NO4/c1-4-5-6-16-15-7-8-18(30-2)23(31-3)21(15)24(25(26,27)28)29-10-9-14-11-19-20(33-13-32-19)12-17(14)22(16)29/h7-8,11-12,24H,4-6,9-10,13H2,1-3H3/t24-/m0/s1
• InChIKey: IJMOIGCMPNQIHZ-DEOSSOPVSA-N
• XLogP: 6.77
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.85
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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 176792476) is (14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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 CCCCC1=C2c3cc4c(cc3CCN2[C@H](C(Cl)(Cl)Cl)c2c1ccc(OC)c2OC)OCO4.

What is the InChIKey of (14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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 IJMOIGCMPNQIHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26Cl3NO4/c1-4-5-6-16-15-7-8-18(30-2)23(31-3)21(15)24(25(26,27)28)29-10-9-14-11-19-20(33-13-32-19)12-17(14)22(16)29/h7-8,11-12,24H,4-6,9-10,13H2,1-3H3/t24-/m0/s1.

What are the key properties of (14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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 510.85 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-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 176792476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).