methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate

C38H38ClFN6O3S — CID 166143613

IUPACmethyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate
SMILESCOC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(C)nn3c1[C@@H](CC3)N(C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C38H38ClFN6O3S/c1-21-33-34-30(39)11-10-29-28(36(38(47)48-5)44(3)35(29)34)7-6-14-49-32-18-26(16-22-15-23(40)8-9-27(22)32)50-20-25-17-24(42-45(25)4)19-43(2)31-12-13-46(41-21)37(31)33/h8-11,15-18,31H,6-7,12-14,19-20H2,1-5H3/t31-/m1/s1
InChIKeyYJJJSTJORTUWDG-WJOKGBTCSA-N
MW713.28 g/mol
LogP8.01
Rot. Bonds1

About methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate

methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate (PubChem CID 166143613) has the molecular formula C38H38ClFN6O3S and a molecular weight of 713.28 g/mol. Its IUPAC name is methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate.

Molecular Properties

Compound Namemethyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate
PubChem CID166143613
Molecular FormulaC38H38ClFN6O3S
Molecular Weight713.28 g/mol
Exact Mass712.24
IUPAC Namemethyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate
SMILESCOC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(C)nn3c1[C@@H](CC3)N(C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C38H38ClFN6O3S/c1-21-33-34-30(39)11-10-29-28(36(38(47)48-5)44(3)35(29)34)7-6-14-49-32-18-26(16-22-15-23(40)8-9-27(22)32)50-20-25-17-24(42-45(25)4)19-43(2)31-12-13-46(41-21)37(31)33/h8-11,15-18,31H,6-7,12-14,19-20H2,1-5H3/t31-/m1/s1
InChIKeyYJJJSTJORTUWDG-WJOKGBTCSA-N
XLogP8.01
TPSA79.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.28
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate with MolForge

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Related Compounds

17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CID 131634760
(Z)-15-chloro-13,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(4,1)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid
CID 147252426
14,17-Dichloro-5,13,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
CID 155519264
US11447504, Example 39
CID 142591100
US11447504, Example 30
CID 142591246
US11447504, Example 5
CID 142591250
US11478451, Example 126
CID 142591333
US11401278, Example 19
CID 142591575
US11401278, Example 56
CID 142591636
US11401278, Example 53
CID 142591645
US11401278, Example 72
CID 142591651
US11401278, Example 69
CID 142591669

Frequently Asked Questions

What is the IUPAC name of methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate?
The IUPAC name of methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate (CID 166143613) is methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate.
What is the SMILES notation for methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate?
The canonical SMILES for methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate is COC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(C)nn3c1[C@@H](CC3)N(C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.
What is the InChIKey of methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate?
The InChIKey is YJJJSTJORTUWDG-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H38ClFN6O3S/c1-21-33-34-30(39)11-10-29-28(36(38(47)48-5)44(3)35(29)34)7-6-14-49-32-18-26(16-22-15-23(40)8-9-27(22)32)50-20-25-17-24(42-45(25)4)19-43(2)31-12-13-46(41-21)37(31)33/h8-11,15-18,31H,6-7,12-14,19-20H2,1-5H3/t31-/m1/s1.
What are the key properties of methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate?
methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate has a molecular weight of 713.28 g/mol, XLogP of 8.01, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R)-18-chloro-34-fluoro-5,9,15,23-tetramethyl-29-oxa-2-thia-5,6,9,13,14,23-hexazaoctacyclo[28.7.1.14,7.110,13.017,22.021,25.031,36.016,39]tetraconta-1(38),4(40),6,14,16(39),17,19,21,24,30,32,34,36-tridecaene-24-carboxylate is sourced from PubChem (CID 166143613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).