(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one

C26H33F3N2O6 — CID 159727137

IUPAC(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(C(F)(F)F)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO
InChIInChI=1S/C26H33F3N2O6/c1-4-15-12-31-8-7-24-22-20(35-3)6-5-18(26(27,28)29)23(22)30-25(24,37-10-9-36-24)21(31)11-16(15)17(14-34-2)19(33)13-32/h5-6,14-16,21,30,32H,4,7-13H2,1-3H3/b17-14+/t15-,16+,21+,24+,25+/m1/s1
InChIKeyCFJUSUFIKLMVFB-VXVVBAGYSA-N
MW526.55 g/mol
LogP3.29
Rot. Bonds6

About (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one

(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one (PubChem CID 159727137) has the molecular formula C26H33F3N2O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one
PubChem CID159727137
Molecular FormulaC26H33F3N2O6
Molecular Weight526.55 g/mol
Exact Mass526.23
IUPAC Name(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(C(F)(F)F)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO
InChIInChI=1S/C26H33F3N2O6/c1-4-15-12-31-8-7-24-22-20(35-3)6-5-18(26(27,28)29)23(22)30-25(24,37-10-9-36-24)21(31)11-16(15)17(14-34-2)19(33)13-32/h5-6,14-16,21,30,32H,4,7-13H2,1-3H3/b17-14+/t15-,16+,21+,24+,25+/m1/s1
InChIKeyCFJUSUFIKLMVFB-VXVVBAGYSA-N
XLogP3.29
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one?
The IUPAC name of (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one (CID 159727137) is (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one.
What is the SMILES notation for (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one?
The canonical SMILES for (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one is CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(C(F)(F)F)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)CO.
What is the InChIKey of (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one?
The InChIKey is CFJUSUFIKLMVFB-VXVVBAGYSA-N. The full InChI is InChI=1S/C26H33F3N2O6/c1-4-15-12-31-8-7-24-22-20(35-3)6-5-18(26(27,28)29)23(22)30-25(24,37-10-9-36-24)21(31)11-16(15)17(14-34-2)19(33)13-32/h5-6,14-16,21,30,32H,4,7-13H2,1-3H3/b17-14+/t15-,16+,21+,24+,25+/m1/s1.
What are the key properties of (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one?
(E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one has a molecular weight of 526.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-15-(trifluoromethyl)-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-1-hydroxy-4-methoxybut-3-en-2-one is sourced from PubChem (CID 159727137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).