N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

C31H47N3O7S — CID 54614713

About N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 54614713) has the molecular formula C31H47N3O7S and a molecular weight of 605.80 g/mol. Its IUPAC name is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 54614713
• Molecular Formula: C31H47N3O7S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.31
• IUPAC Name: N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24-,30+/m1/s1
• InChIKey: OKIGVZMNGZVCJM-IFVFNEAISA-N
• XLogP: 3.88
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The IUPAC name of N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (CID 54614713) is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The canonical SMILES for N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The InChIKey is OKIGVZMNGZVCJM-IFVFNEAISA-N. The full InChI is InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24-,30+/m1/s1.

What are the key properties of N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 605.80 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 54614713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).