2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide

C39H54N2O3 — CID 91064613

About 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide

2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 91064613) has the molecular formula C39H54N2O3 and a molecular weight of 598.87 g/mol. Its IUPAC name is 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide
• PubChem CID: 91064613
• Molecular Formula: C39H54N2O3
• Molecular Weight: 598.87 g/mol
• Exact Mass: 598.41
• IUPAC Name: 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CC(=O)NCCCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C39H54N2O3/c1-25-19-35-37(41(23-25)24-36(43)40-18-8-11-28-9-6-5-7-10-28)27(3)39(44-35)17-15-31-32-13-12-29-20-30(42)14-16-38(29,4)34(32)21-33(31)26(2)22-39/h5-7,9-10,12,25,27,31-32,34-35,37H,8,11,13-24H2,1-4H3,(H,40,43)/t25-,27+,31-,32-,34-,35+,37-,38-,39-/m0/s1
• InChIKey: ZEESXAPBRRBYKN-XSSVDAJESA-N
• XLogP: 7.06
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide?

The IUPAC name of 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide (CID 91064613) is 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide.

What is the SMILES notation for 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide?

The canonical SMILES for 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide is CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CC(=O)NCCCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide?

The InChIKey is ZEESXAPBRRBYKN-XSSVDAJESA-N. The full InChI is InChI=1S/C39H54N2O3/c1-25-19-35-37(41(23-25)24-36(43)40-18-8-11-28-9-6-5-7-10-28)27(3)39(44-35)17-15-31-32-13-12-29-20-30(42)14-16-38(29,4)34(32)21-33(31)26(2)22-39/h5-7,9-10,12,25,27,31-32,34-35,37H,8,11,13-24H2,1-4H3,(H,40,43)/t25-,27+,31-,32-,34-,35+,37-,38-,39-/m0/s1.

What are the key properties of 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide?

2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 598.87 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-3-oxospiro[2,4,6,6a,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]-4'-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 91064613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).