N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

C33H39N3O6S — CID 54638128

About N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 54638128) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 54638128
• Molecular Formula: C33H39N3O6S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.26
• IUPAC Name: N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30+/m1/s1
• InChIKey: GGYLTZASASDOIP-JWUQWVJQSA-N
• XLogP: 4.53
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The IUPAC name of N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (CID 54638128) is N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The canonical SMILES for N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The InChIKey is GGYLTZASASDOIP-JWUQWVJQSA-N. The full InChI is InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30+/m1/s1.

What are the key properties of N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 605.76 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 54638128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).