(3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C33H51NO4 — CID 58885148

About (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

(3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 58885148) has the molecular formula C33H51NO4 and a molecular weight of 525.77 g/mol. Its IUPAC name is (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

Molecular Properties

• Compound Name: (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• PubChem CID: 58885148
• Molecular Formula: C33H51NO4
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.38
• IUPAC Name: (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• SMILES: COCCOCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3C4CCC4=CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21
• InChI: InChI=1S/C33H51NO4/c1-21-16-30-31(34(20-21)12-13-37-15-14-36-5)23(3)33(38-30)11-9-26-27-7-6-24-17-25(35)8-10-32(24,4)29(27)18-28(26)22(2)19-33/h17,21,23,26-27,29-31H,6-16,18-20H2,1-5H3/t21-,23+,26-,27?,29-,30+,31-,32-,33-/m0/s1
• InChIKey: ZJIKCRUJUCRYLQ-PYMIBBIGSA-N
• XLogP: 5.98
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The IUPAC name of (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 58885148) is (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

What is the SMILES notation for (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The canonical SMILES for (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is COCCOCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3C4CCC4=CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21.

What is the InChIKey of (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The InChIKey is ZJIKCRUJUCRYLQ-PYMIBBIGSA-N. The full InChI is InChI=1S/C33H51NO4/c1-21-16-30-31(34(20-21)12-13-37-15-14-36-5)23(3)33(38-30)11-9-26-27-7-6-24-17-25(35)8-10-32(24,4)29(27)18-28(26)22(2)19-33/h17,21,23,26-27,29-31H,6-16,18-20H2,1-5H3/t21-,23+,26-,27?,29-,30+,31-,32-,33-/m0/s1.

What are the key properties of (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

(3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one has a molecular weight of 525.77 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,3'aS,6'S,6bS,7'aR,9S,12aS,12bR)-4'-[2-(2-methoxyethoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is sourced from PubChem (CID 58885148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).