N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide

C29H48N2O4S — CID 146561940

About N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide

N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide (PubChem CID 146561940) has the molecular formula C29H48N2O4S and a molecular weight of 520.78 g/mol. Its IUPAC name is N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide
• PubChem CID: 146561940
• Molecular Formula: C29H48N2O4S
• Molecular Weight: 520.78 g/mol
• Exact Mass: 520.33
• IUPAC Name: N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide
• SMILES: CC1=C2CC3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(O)C1[C@H]2C
• InChI: InChI=1S/C29H48N2O4S/c1-17-12-26-27(31(32)16-17)19(3)29(35-26)11-9-22-23-7-6-20-13-21(30-36(5,33)34)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30,32H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25?,26+,27?,28-,29-/m0/s1
• InChIKey: CWQQXOYWVSKYJQ-RYMKGKLASA-N
• XLogP: 5.13
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.78
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide?

The IUPAC name of N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide (CID 146561940) is N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide?

The canonical SMILES for N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide is CC1=C2CC3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(O)C1[C@H]2C.

What is the InChIKey of N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide?

The InChIKey is CWQQXOYWVSKYJQ-RYMKGKLASA-N. The full InChI is InChI=1S/C29H48N2O4S/c1-17-12-26-27(31(32)16-17)19(3)29(35-26)11-9-22-23-7-6-20-13-21(30-36(5,33)34)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30,32H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25?,26+,27?,28-,29-/m0/s1.

What are the key properties of N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide?

N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide has a molecular weight of 520.78 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-4'-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl]methanesulfonamide is sourced from PubChem (CID 146561940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).