N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide

C37H51N3O8S — CID 44619938

About N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide

N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide (PubChem CID 44619938) has the molecular formula C37H51N3O8S and a molecular weight of 697.90 g/mol. Its IUPAC name is N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide
• PubChem CID: 44619938
• Molecular Formula: C37H51N3O8S
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.34
• IUPAC Name: N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C37H51N3O8S/c1-26-22-40(27(2)25-41)37(42)34-21-30(38-49(43,44)33-17-15-32(46-6)16-18-33)12-19-35(34)48-28(3)9-7-8-20-47-36(26)24-39(4)23-29-10-13-31(45-5)14-11-29/h10-19,21,26-28,36,38,41H,7-9,20,22-25H2,1-6H3/t26-,27+,28-,36+/m0/s1
• InChIKey: UJPZWWOVKHVPJX-LVKBQDAUSA-N
• XLogP: 5.43
• TPSA: 126.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.90
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide?

The IUPAC name of N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide (CID 44619938) is N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide is COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide?

The InChIKey is UJPZWWOVKHVPJX-LVKBQDAUSA-N. The full InChI is InChI=1S/C37H51N3O8S/c1-26-22-40(27(2)25-41)37(42)34-21-30(38-49(43,44)33-17-15-32(46-6)16-18-33)12-19-35(34)48-28(3)9-7-8-20-47-36(26)24-39(4)23-29-10-13-31(45-5)14-11-29/h10-19,21,26-28,36,38,41H,7-9,20,22-25H2,1-6H3/t26-,27+,28-,36+/m0/s1.

What are the key properties of N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide?

N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide has a molecular weight of 697.90 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9S,10S)-12-[(2R)-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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 44619938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).