methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate

C37H36F2N6O4 — CID 171078771

IUPACmethyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C2(C)CCC(O)CCc3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ncc2[nH]3)c1
InChIInChI=1S/C37H36F2N6O4/c1-37(23-5-3-4-22(16-23)6-11-34(47)48-2)14-12-25(46)8-7-24-20-45(44-43-24)21-29-27-13-15-40-32(27)18-31(39)35(29)49-26-9-10-30(38)28(17-26)36-41-19-33(37)42-36/h3-5,9-10,13,15-20,25,40,46H,6-8,11-12,14,21H2,1-2H3,(H,41,42)
InChIKeyCCMHGHVEKODOKF-UHFFFAOYSA-N
MW666.73 g/mol
LogP6.77
Rot. Bonds4

About methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate

methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate (PubChem CID 171078771) has the molecular formula C37H36F2N6O4 and a molecular weight of 666.73 g/mol. Its IUPAC name is methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate
PubChem CID171078771
Molecular FormulaC37H36F2N6O4
Molecular Weight666.73 g/mol
Exact Mass666.28
IUPAC Namemethyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C2(C)CCC(O)CCc3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ncc2[nH]3)c1
InChIInChI=1S/C37H36F2N6O4/c1-37(23-5-3-4-22(16-23)6-11-34(47)48-2)14-12-25(46)8-7-24-20-45(44-43-24)21-29-27-13-15-40-32(27)18-31(39)35(29)49-26-9-10-30(38)28(17-26)36-41-19-33(37)42-36/h3-5,9-10,13,15-20,25,40,46H,6-8,11-12,14,21H2,1-2H3,(H,41,42)
InChIKeyCCMHGHVEKODOKF-UHFFFAOYSA-N
XLogP6.77
TPSA130.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate (CID 171078771) is methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate is COC(=O)CCc1cccc(C2(C)CCC(O)CCc3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ncc2[nH]3)c1.
What is the InChIKey of methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate?
The InChIKey is CCMHGHVEKODOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O4/c1-37(23-5-3-4-22(16-23)6-11-34(47)48-2)14-12-25(46)8-7-24-20-45(44-43-24)21-29-27-13-15-40-32(27)18-31(39)35(29)49-26-9-10-30(38)28(17-26)36-41-19-33(37)42-36/h3-5,9-10,13,15-20,25,40,46H,6-8,11-12,14,21H2,1-2H3,(H,41,42).
What are the key properties of methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate?
methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate has a molecular weight of 666.73 g/mol, XLogP of 6.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate is sourced from PubChem (CID 171078771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).