(15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene

C31H30Cl3NO4 — CID 176792522

About (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene

(15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene (PubChem CID 176792522) has the molecular formula C31H30Cl3NO4 and a molecular weight of 586.94 g/mol. Its IUPAC name is (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene.

Molecular Properties

• Compound Name: (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene
• PubChem CID: 176792522
• Molecular Formula: C31H30Cl3NO4
• Molecular Weight: 586.94 g/mol
• Exact Mass: 585.12
• IUPAC Name: (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene
• SMILES: COc1ccc2c(c1OC)[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2CCCc1ccccc1)OCCO4
• InChI: InChI=1S/C31H30Cl3NO4/c1-36-24-12-11-21-22(10-6-9-19-7-4-3-5-8-19)28-23-18-26-25(38-15-16-39-26)17-20(23)13-14-35(28)30(31(32,33)34)27(21)29(24)37-2/h3-5,7-8,11-12,17-18,30H,6,9-10,13-16H2,1-2H3/t30-/m0/s1
• InChIKey: YCXOGUKBSMWORA-PMERELPUSA-N
• XLogP: 7.65
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.94
LogP ≤ 5	7.65
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 (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene?

The IUPAC name of (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene (CID 176792522) is (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene.

What is the SMILES notation for (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene?

The canonical SMILES for (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene is COc1ccc2c(c1OC)[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2CCCc1ccccc1)OCCO4.

What is the InChIKey of (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene?

The InChIKey is YCXOGUKBSMWORA-PMERELPUSA-N. The full InChI is InChI=1S/C31H30Cl3NO4/c1-36-24-12-11-21-22(10-6-9-19-7-4-3-5-8-19)28-23-18-26-25(38-15-16-39-26)17-20(23)13-14-35(28)30(31(32,33)34)27(21)29(24)37-2/h3-5,7-8,11-12,17-18,30H,6,9-10,13-16H2,1-2H3/t30-/m0/s1.

What are the key properties of (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene?

(15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene has a molecular weight of 586.94 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-17,18-dimethoxy-22-(3-phenylpropyl)-15-(trichloromethyl)-5,8-dioxa-14-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4(9),10,16(21),17,19-heptaene is sourced from PubChem (CID 176792522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).