N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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

C30H45N3O9S2 — CID 44619560

About N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 44619560) has the molecular formula C30H45N3O9S2 and a molecular weight of 655.84 g/mol. Its IUPAC name is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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: 44619560
• Molecular Formula: C30H45N3O9S2
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.26
• IUPAC Name: N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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(NS(C)(=O)=O)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C30H45N3O9S2/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-43(6,36)37)10-15-28(27)42-23(3)9-7-8-16-41-29(21)19-32(4)44(38,39)26-13-11-25(40-5)12-14-26/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29+/m1/s1
• InChIKey: JUOXCHYNLBCSIN-NXRFZHLESA-N
• XLogP: 3.18
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 44619560) is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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(NS(C)(=O)=O)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 JUOXCHYNLBCSIN-NXRFZHLESA-N. The full InChI is InChI=1S/C30H45N3O9S2/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-43(6,36)37)10-15-28(27)42-23(3)9-7-8-16-41-29(21)19-32(4)44(38,39)26-13-11-25(40-5)12-14-26/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29+/m1/s1.

What are the key properties of N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 655.84 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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 44619560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).