5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid

C36H37F3N2O7 — CID 72701065

IUPAC5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid
SMILESCCC1=C(C)/C2=C/c3cc(c(OC)cc3OC)C(=O)c3cc(c(OC)cc3OC)/C=c3\[nH]/c(c(CC)c3C)=C\C1=N2.O=C(O)C(F)(F)F
InChIInChI=1S/C34H36N2O5.C2HF3O2/c1-9-22-18(3)26-13-20-11-24(32(40-7)16-30(20)38-5)34(37)25-12-21(31(39-6)17-33(25)41-8)14-27-19(4)23(10-2)29(36-27)15-28(22)35-26;3-2(4,5)1(6)7/h11-17,35H,9-10H2,1-8H3;(H,6,7)/b26-13-,27-14-,28-15-;
InChIKeyKPXKSLBJNXDECR-UJCZHUFNSA-N
MW666.69 g/mol
LogP5.93
Rot. Bonds6

About 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid

5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid (PubChem CID 72701065) has the molecular formula C36H37F3N2O7 and a molecular weight of 666.69 g/mol. Its IUPAC name is 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid
PubChem CID72701065
Molecular FormulaC36H37F3N2O7
Molecular Weight666.69 g/mol
Exact Mass666.26
IUPAC Name5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid
SMILESCCC1=C(C)/C2=C/c3cc(c(OC)cc3OC)C(=O)c3cc(c(OC)cc3OC)/C=c3\[nH]/c(c(CC)c3C)=C\C1=N2.O=C(O)C(F)(F)F
InChIInChI=1S/C34H36N2O5.C2HF3O2/c1-9-22-18(3)26-13-20-11-24(32(40-7)16-30(20)38-5)34(37)25-12-21(31(39-6)17-33(25)41-8)14-27-19(4)23(10-2)29(36-27)15-28(22)35-26;3-2(4,5)1(6)7/h11-17,35H,9-10H2,1-8H3;(H,6,7)/b26-13-,27-14-,28-15-;
InChIKeyKPXKSLBJNXDECR-UJCZHUFNSA-N
XLogP5.93
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
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CID 177091608

Frequently Asked Questions

What is the IUPAC name of 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid (CID 72701065) is 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid is CCC1=C(C)/C2=C/c3cc(c(OC)cc3OC)C(=O)c3cc(c(OC)cc3OC)/C=c3\[nH]/c(c(CC)c3C)=C\C1=N2.O=C(O)C(F)(F)F.
What is the InChIKey of 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid?
The InChIKey is KPXKSLBJNXDECR-UJCZHUFNSA-N. The full InChI is InChI=1S/C34H36N2O5.C2HF3O2/c1-9-22-18(3)26-13-20-11-24(32(40-7)16-30(20)38-5)34(37)25-12-21(31(39-6)17-33(25)41-8)14-27-19(4)23(10-2)29(36-27)15-28(22)35-26;3-2(4,5)1(6)7/h11-17,35H,9-10H2,1-8H3;(H,6,7)/b26-13-,27-14-,28-15-;.
What are the key properties of 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid?
5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid has a molecular weight of 666.69 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72701065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).