(3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide

C36H48ClFN4O6S — CID 139477017

IUPAC(3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide
SMILESCN1CC[C@@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@@](F)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIInChI=1S/C36H48ClFN4O6S/c1-40(2)49(45,46)39-35(44)36(38)21-34(43)41(3)16-13-24-14-17-47-33(18-24)30-11-8-26(30)22-42-15-5-4-6-25-19-29(37)10-7-27(25)23-48-32-12-9-28(36)20-31(32)42/h7,9-10,12,19-20,24,26,30,33H,4-6,8,11,13-18,21-23H2,1-3H3,(H,39,44)/t24-,26+,30-,33+,36-/m1/s1
InChIKeyAQGIOTVMWFMOJD-PATHIUCHSA-N
MW719.32 g/mol
LogP5.22
Rot. Bonds3

About (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide

(3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide (PubChem CID 139477017) has the molecular formula C36H48ClFN4O6S and a molecular weight of 719.32 g/mol. Its IUPAC name is (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide.

Molecular Properties

Compound Name(3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide
PubChem CID139477017
Molecular FormulaC36H48ClFN4O6S
Molecular Weight719.32 g/mol
Exact Mass718.30
IUPAC Name(3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide
SMILESCN1CC[C@@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@@](F)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIInChI=1S/C36H48ClFN4O6S/c1-40(2)49(45,46)39-35(44)36(38)21-34(43)41(3)16-13-24-14-17-47-33(18-24)30-11-8-26(30)22-42-15-5-4-6-25-19-29(37)10-7-27(25)23-48-32-12-9-28(36)20-31(32)42/h7,9-10,12,19-20,24,26,30,33H,4-6,8,11,13-18,21-23H2,1-3H3,(H,39,44)/t24-,26+,30-,33+,36-/m1/s1
InChIKeyAQGIOTVMWFMOJD-PATHIUCHSA-N
XLogP5.22
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide with MolForge

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Related Compounds

(3'R,4S,6'R,7'S,11'R,17'R)-7-chloro-N-(dimethylsulfamoyl)-17'-hydroxy-14'-methyl-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,22-dioxa-1,14-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-carboxamide
CID 156622740
(3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide
CID 167297038
methyl (19R,22R,23S,24E,31S)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477373
(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxamide
CID 139477374
(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxamide
CID 139476701
methyl (19R,22R,23S,24E,31R)-23-(2-bromoethoxy)-10-chloro-31-hydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477859
7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
CID 171370500
(1S,2R,5R,13R,19S)-7-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-13-hydroxy-9-methoxy-16-methyl-N-(methylsulfamoyl)-15-oxo-22-oxa-7,16-diazatetracyclo[17.3.1.18,12.02,5]tetracosa-8,10,12(24)-triene-13-carboxamide
CID 167296902
(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(dimethylamino)-2-oxoethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
CID 155547704
methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477820
methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 153341316
(3R,6R,7R,10S,11S)-27-chloro-10-methyl-15,15-dioxo-8,12,22-trioxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one
CID 166675183

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide?
The IUPAC name of (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide (CID 139477017) is (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide.
What is the SMILES notation for (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide?
The canonical SMILES for (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide is CN1CC[C@@H]2CCO[C@@H](C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)[C@@](F)(C(=O)NS(=O)(=O)N(C)C)CC1=O.
What is the InChIKey of (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide?
The InChIKey is AQGIOTVMWFMOJD-PATHIUCHSA-N. The full InChI is InChI=1S/C36H48ClFN4O6S/c1-40(2)49(45,46)39-35(44)36(38)21-34(43)41(3)16-13-24-14-17-47-33(18-24)30-11-8-26(30)22-42-15-5-4-6-25-19-29(37)10-7-27(25)23-48-32-12-9-28(36)20-31(32)42/h7,9-10,12,19-20,24,26,30,33H,4-6,8,11,13-18,21-23H2,1-3H3,(H,39,44)/t24-,26+,30-,33+,36-/m1/s1.
What are the key properties of (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide?
(3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide has a molecular weight of 719.32 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S,11R,17R)-27-chloro-N-(dimethylsulfamoyl)-17-fluoro-14-methyl-15-oxo-8,22-dioxa-1,14-diazahexacyclo[16.15.2.17,11.03,6.021,34.024,29]hexatriaconta-18(35),19,21(34),24(29),25,27-hexaene-17-carboxamide is sourced from PubChem (CID 139477017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).