N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C35H50N4O8S — CID 44618398

About N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 44618398) has the molecular formula C35H50N4O8S and a molecular weight of 686.87 g/mol. Its IUPAC name is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 44618398
• Molecular Formula: C35H50N4O8S
• Molecular Weight: 686.87 g/mol
• Exact Mass: 686.33
• IUPAC Name: N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C35H50N4O8S/c1-23-19-39(24(2)22-40)35(41)31-18-29(37-48(42,43)34-26(4)36-47-27(34)5)13-16-32(31)46-25(3)10-8-9-17-45-33(23)21-38(6)20-28-11-14-30(44-7)15-12-28/h11-16,18,23-25,33,37,40H,8-10,17,19-22H2,1-7H3/t23-,24+,25-,33-/m1/s1
• InChIKey: IMAZABZUGRGYGK-XHJPHHBRSA-N
• XLogP: 5.03
• TPSA: 143.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 44618398) is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COc1ccc(CN(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is IMAZABZUGRGYGK-XHJPHHBRSA-N. The full InChI is InChI=1S/C35H50N4O8S/c1-23-19-39(24(2)22-40)35(41)31-18-29(37-48(42,43)34-26(4)36-47-27(34)5)13-16-32(31)46-25(3)10-8-9-17-45-33(23)21-38(6)20-28-11-14-30(44-7)15-12-28/h11-16,18,23-25,33,37,40H,8-10,17,19-22H2,1-7H3/t23-,24+,25-,33-/m1/s1.

What are the key properties of N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 686.87 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 44618398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).