N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide

C52H66N4O10S2 — CID 54580568

IUPACN-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(-c2cc(OC)c(O)c3c2C[C@H]2[C@H]4C[C@@H](OC)[C@H](NS(=O)(=O)c5ccc(C)cc5)C[C@@]34CCN2C)c2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)[C@H](NS(=O)(=O)c1ccc(C)cc1)C3
InChIInChI=1S/C52H66N4O10S2/c1-29-9-13-31(14-10-29)67(59,60)53-39-27-51-17-19-55(3)41(37(51)25-43(39)63-5)21-35-33(23-45(65-7)49(57)47(35)51)34-24-46(66-8)50(58)48-36(34)22-42-38-26-44(64-6)40(28-52(38,48)18-20-56(42)4)54-68(61,62)32-15-11-30(2)12-16-32/h9-16,23-24,37-44,53-54,57-58H,17-22,25-28H2,1-8H3/t37-,38-,39-,40-,41+,42+,43-,44-,51-,52-/m1/s1
InChIKeyAFTIYKZDFCSWDI-NCFKCOKVSA-N
MW971.25 g/mol
LogP5.94
Rot. Bonds11

About N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide

N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide (PubChem CID 54580568) has the molecular formula C52H66N4O10S2 and a molecular weight of 971.25 g/mol. Its IUPAC name is N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide
PubChem CID54580568
Molecular FormulaC52H66N4O10S2
Molecular Weight971.25 g/mol
Exact Mass970.42
IUPAC NameN-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(-c2cc(OC)c(O)c3c2C[C@H]2[C@H]4C[C@@H](OC)[C@H](NS(=O)(=O)c5ccc(C)cc5)C[C@@]34CCN2C)c2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)[C@H](NS(=O)(=O)c1ccc(C)cc1)C3
InChIInChI=1S/C52H66N4O10S2/c1-29-9-13-31(14-10-29)67(59,60)53-39-27-51-17-19-55(3)41(37(51)25-43(39)63-5)21-35-33(23-45(65-7)49(57)47(35)51)34-24-46(66-8)50(58)48-36(34)22-42-38-26-44(64-6)40(28-52(38,48)18-20-56(42)4)54-68(61,62)32-15-11-30(2)12-16-32/h9-16,23-24,37-44,53-54,57-58H,17-22,25-28H2,1-8H3/t37-,38-,39-,40-,41+,42+,43-,44-,51-,52-/m1/s1
InChIKeyAFTIYKZDFCSWDI-NCFKCOKVSA-N
XLogP5.94
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.25
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide (CID 54580568) is N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide is COc1cc(-c2cc(OC)c(O)c3c2C[C@H]2[C@H]4C[C@@H](OC)[C@H](NS(=O)(=O)c5ccc(C)cc5)C[C@@]34CCN2C)c2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)[C@H](NS(=O)(=O)c1ccc(C)cc1)C3.
What is the InChIKey of N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide?
The InChIKey is AFTIYKZDFCSWDI-NCFKCOKVSA-N. The full InChI is InChI=1S/C52H66N4O10S2/c1-29-9-13-31(14-10-29)67(59,60)53-39-27-51-17-19-55(3)41(37(51)25-43(39)63-5)21-35-33(23-45(65-7)49(57)47(35)51)34-24-46(66-8)50(58)48-36(34)22-42-38-26-44(64-6)40(28-52(38,48)18-20-56(42)4)54-68(61,62)32-15-11-30(2)12-16-32/h9-16,23-24,37-44,53-54,57-58H,17-22,25-28H2,1-8H3/t37-,38-,39-,40-,41+,42+,43-,44-,51-,52-/m1/s1.
What are the key properties of N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide?
N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide has a molecular weight of 971.25 g/mol, XLogP of 5.94, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S,10S,12R,13R)-3-hydroxy-6-[(1R,9S,10S,12R,13R)-3-hydroxy-4,12-dimethoxy-17-methyl-13-[(4-methylphenyl)sulfonylamino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54580568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).