methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate

C36H41F2N3O5 — CID 145257952

IUPACmethyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c(C)c2nc3c(C)n2c1N1CCC(C)(CC1)OCCOC[C@H](C)Oc1cc(F)c(F)cc1-c1cccc-3c1
InChIInChI=1S/C36H41F2N3O5/c1-21-20-44-14-15-45-36(5)10-12-40(13-11-36)35-27(18-32(42)43-6)22(2)23(3)34-39-33(24(4)41(34)35)26-9-7-8-25(16-26)28-17-29(37)30(38)19-31(28)46-21/h7-9,16-17,19,21H,10-15,18,20H2,1-6H3/t21-/m0/s1
InChIKeyIURMSZPZMRRJCY-NRFANRHFSA-N
MW633.74 g/mol
LogP6.76
Rot. Bonds2

About methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate

methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate (PubChem CID 145257952) has the molecular formula C36H41F2N3O5 and a molecular weight of 633.74 g/mol. Its IUPAC name is methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate
PubChem CID145257952
Molecular FormulaC36H41F2N3O5
Molecular Weight633.74 g/mol
Exact Mass633.30
IUPAC Namemethyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c(C)c2nc3c(C)n2c1N1CCC(C)(CC1)OCCOC[C@H](C)Oc1cc(F)c(F)cc1-c1cccc-3c1
InChIInChI=1S/C36H41F2N3O5/c1-21-20-44-14-15-45-36(5)10-12-40(13-11-36)35-27(18-32(42)43-6)22(2)23(3)34-39-33(24(4)41(34)35)26-9-7-8-25(16-26)28-17-29(37)30(38)19-31(28)46-21/h7-9,16-17,19,21H,10-15,18,20H2,1-6H3/t21-/m0/s1
InChIKeyIURMSZPZMRRJCY-NRFANRHFSA-N
XLogP6.76
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate?
The IUPAC name of methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate (CID 145257952) is methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate?
The canonical SMILES for methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate is COC(=O)Cc1c(C)c(C)c2nc3c(C)n2c1N1CCC(C)(CC1)OCCOC[C@H](C)Oc1cc(F)c(F)cc1-c1cccc-3c1.
What is the InChIKey of methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate?
The InChIKey is IURMSZPZMRRJCY-NRFANRHFSA-N. The full InChI is InChI=1S/C36H41F2N3O5/c1-21-20-44-14-15-45-36(5)10-12-40(13-11-36)35-27(18-32(42)43-6)22(2)23(3)34-39-33(24(4)41(34)35)26-9-7-8-25(16-26)28-17-29(37)30(38)19-31(28)46-21/h7-9,16-17,19,21H,10-15,18,20H2,1-6H3/t21-/m0/s1.
What are the key properties of methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate?
methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate has a molecular weight of 633.74 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]acetate is sourced from PubChem (CID 145257952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).