N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide

C36H58N2O3 — CID 66681139

About N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide

N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide (PubChem CID 66681139) has the molecular formula C36H58N2O3 and a molecular weight of 566.87 g/mol. Its IUPAC name is N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide
• PubChem CID: 66681139
• Molecular Formula: C36H58N2O3
• Molecular Weight: 566.87 g/mol
• Exact Mass: 566.44
• IUPAC Name: N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide
• SMILES: CCCC(=O)N(C)CCN1C[C@@H](C)C[C@@]2(C)O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@H]12
• InChI: InChI=1S/C36H58N2O3/c1-8-9-32(40)37(7)16-17-38-22-23(2)20-35(6)33(38)25(4)36(41-35)15-13-28-29-11-10-26-18-27(39)12-14-34(26,5)31(29)19-30(28)24(3)21-36/h23,25-26,28-29,31,33H,8-22H2,1-7H3/t23-,25+,26+,28-,29-,31-,33-,34-,35+,36-/m0/s1
• InChIKey: HXGHBIUTWPEUCC-IQWOFIMNSA-N
• XLogP: 7.04
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
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 N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide?

The IUPAC name of N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide (CID 66681139) is N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide.

What is the SMILES notation for N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide?

The canonical SMILES for N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide is CCCC(=O)N(C)CCN1C[C@@H](C)C[C@@]2(C)O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@H]12.

What is the InChIKey of N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide?

The InChIKey is HXGHBIUTWPEUCC-IQWOFIMNSA-N. The full InChI is InChI=1S/C36H58N2O3/c1-8-9-32(40)37(7)16-17-38-22-23(2)20-35(6)33(38)25(4)36(41-35)15-13-28-29-11-10-26-18-27(39)12-14-34(26,5)31(29)19-30(28)24(3)21-36/h23,25-26,28-29,31,33H,8-22H2,1-7H3/t23-,25+,26+,28-,29-,31-,33-,34-,35+,36-/m0/s1.

What are the key properties of N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide?

N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide has a molecular weight of 566.87 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',7'a,11,12b-pentamethyl-3-oxospiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyridine]-4'-yl]ethyl]-N-methylbutanamide is sourced from PubChem (CID 66681139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).