N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide

C24H41N3O7S — CID 7143543

About N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide (PubChem CID 7143543) has the molecular formula C24H41N3O7S and a molecular weight of 515.67 g/mol. Its IUPAC name is N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 7143543
• Molecular Formula: C24H41N3O7S
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.27
• IUPAC Name: N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@]4(C)CO[C@@H](CNS(C)(=O)=O)O[C@@H]4CC[C@]32C)C1
• InChI: InChI=1S/C24H41N3O7S/c1-15(28)26-16-8-10-27(13-16)21(30)11-17-18(29)5-6-19-23(17,2)9-7-20-24(19,3)14-33-22(34-20)12-25-35(4,31)32/h16-20,22,25,29H,5-14H2,1-4H3,(H,26,28)/t16-,17+,18+,19-,20+,22+,23-,24-/m0/s1
• InChIKey: FBMSOWAECPJOMC-MOVKTXMZSA-N
• XLogP: 0.60
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide (CID 7143543) is N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@]4(C)CO[C@@H](CNS(C)(=O)=O)O[C@@H]4CC[C@]32C)C1.

What is the InChIKey of N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide?

The InChIKey is FBMSOWAECPJOMC-MOVKTXMZSA-N. The full InChI is InChI=1S/C24H41N3O7S/c1-15(28)26-16-8-10-27(13-16)21(30)11-17-18(29)5-6-19-23(17,2)9-7-20-24(19,3)14-33-22(34-20)12-25-35(4,31)32/h16-20,22,25,29H,5-14H2,1-4H3,(H,26,28)/t16-,17+,18+,19-,20+,22+,23-,24-/m0/s1.

What are the key properties of N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide?

N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide has a molecular weight of 515.67 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-[(3R,4aR,6aR,7S,8R,10aS,10bR)-8-hydroxy-3-(methanesulfonamidomethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 7143543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).