(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

C35H44F3N3O7 — CID 126598130

About (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 126598130) has the molecular formula C35H44F3N3O7 and a molecular weight of 675.74 g/mol. Its IUPAC name is (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

• Compound Name: (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
• PubChem CID: 126598130
• Molecular Formula: C35H44F3N3O7
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.31
• IUPAC Name: (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
• SMILES: CCCCOc1cc(CN2CCCC2)c(C(F)(F)F)c2c1C(O)=C1C(=O)[C@]3(O)C(=O)c4c(OCCCC)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C35H44F3N3O7/c1-5-7-13-46-23-17-20(18-41-11-9-10-12-41)27(35(36,37)38)21-15-19-16-22-28(40(3)4)30-26(33(39-48-30)47-14-8-6-2)32(44)34(22,45)31(43)24(19)29(42)25(21)23/h17,19,22,28,42,45H,5-16,18H2,1-4H3/t19-,22-,28-,34-/m0/s1
• InChIKey: YSKRQVWLWFGHIL-LZRHTIAZSA-N
• XLogP: 5.91
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The IUPAC name of (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 126598130) is (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

What is the SMILES notation for (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The canonical SMILES for (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is CCCCOc1cc(CN2CCCC2)c(C(F)(F)F)c2c1C(O)=C1C(=O)[C@]3(O)C(=O)c4c(OCCCC)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The InChIKey is YSKRQVWLWFGHIL-LZRHTIAZSA-N. The full InChI is InChI=1S/C35H44F3N3O7/c1-5-7-13-46-23-17-20(18-41-11-9-10-12-41)27(35(36,37)38)21-15-19-16-22-28(40(3)4)30-26(33(39-48-30)47-14-8-6-2)32(44)34(22,45)31(43)24(19)29(42)25(21)23/h17,19,22,28,42,45H,5-16,18H2,1-4H3/t19-,22-,28-,34-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

(1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 675.74 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-8,16-dibutoxy-4-(dimethylamino)-11,14-dihydroxy-18-(pyrrolidin-1-ylmethyl)-19-(trifluoromethyl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 126598130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).