(3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium

C30H47N2O3S+ — CID 163499244

About (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium

(3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium (PubChem CID 163499244) has the molecular formula C30H47N2O3S+ and a molecular weight of 515.78 g/mol. Its IUPAC name is (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium.

Molecular Properties

• Compound Name: (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium
• PubChem CID: 163499244
• Molecular Formula: C30H47N2O3S+
• Molecular Weight: 515.78 g/mol
• Exact Mass: 515.33
• IUPAC Name: (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium
• SMILES: CC1=C2C[C@H]3[C@@H](CCC4CC(C#[N+]S(C)(=O)=O)CC[C@@]43C)C2CC[C@@]2(C1)OC1C[C@H](C)CN[C@H]1[C@H]2C
• InChI: InChI=1S/C30H47N2O3S/c1-18-12-27-28(31-16-18)20(3)30(35-27)11-9-23-24-7-6-22-13-21(17-32-36(5,33)34)8-10-29(22,4)26(24)14-25(23)19(2)15-30/h18,20-24,26-28,31H,6-16H2,1-5H3/q+1/t18-,20+,21?,22?,23?,24-,26-,27?,28-,29-,30-/m0/s1
• InChIKey: IXFSYTMNFKUEPO-IIFZHBSXSA-N
• XLogP: 6.02
• TPSA: 59.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.78
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium?

The IUPAC name of (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium (CID 163499244) is (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium.

What is the SMILES notation for (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium?

The canonical SMILES for (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium is CC1=C2C[C@H]3[C@@H](CCC4CC(C#[N+]S(C)(=O)=O)CC[C@@]43C)C2CC[C@@]2(C1)OC1C[C@H](C)CN[C@H]1[C@H]2C.

What is the InChIKey of (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium?

The InChIKey is IXFSYTMNFKUEPO-IIFZHBSXSA-N. The full InChI is InChI=1S/C30H47N2O3S/c1-18-12-27-28(31-16-18)20(3)30(35-27)11-9-23-24-7-6-22-13-21(17-32-36(5,33)34)8-10-29(22,4)26(24)14-25(23)19(2)15-30/h18,20-24,26-28,31H,6-16H2,1-5H3/q+1/t18-,20+,21?,22?,23?,24-,26-,27?,28-,29-,30-/m0/s1.

What are the key properties of (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium?

(3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium has a molecular weight of 515.78 g/mol, XLogP of 6.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium is sourced from PubChem (CID 163499244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).