N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide

C40H54N2O3 — CID 143831362

About N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide

N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide (PubChem CID 143831362) has the molecular formula C40H54N2O3 and a molecular weight of 610.88 g/mol. Its IUPAC name is N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide
• PubChem CID: 143831362
• Molecular Formula: C40H54N2O3
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.41
• IUPAC Name: N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide
• SMILES: C=C[C@H]1C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CCC4=CC(=O)CC[C@@]43C)[C@H](C)[C@@H]2N(CCNC(=O)CCc2ccccc2)C1
• InChI: InChI=1S/C40H54N2O3/c1-5-28-21-36-38(42(25-28)20-19-41-37(44)14-11-29-9-7-6-8-10-29)27(3)40(45-36)18-16-32-33-13-12-30-22-31(43)15-17-39(30,4)35(33)23-34(32)26(2)24-40/h5-10,22,27-28,32-33,35-36,38H,1,11-21,23-25H2,2-4H3,(H,41,44)/t27-,28+,32+,33+,35+,36-,38+,39+,40+/m1/s1
• InChIKey: FDODOIRVAGJLGA-DFEPTAKFSA-N
• XLogP: 7.23
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	7.23
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 N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide?

The IUPAC name of N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide (CID 143831362) is N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide.

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

The canonical SMILES for N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide is C=C[C@H]1C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CCC4=CC(=O)CC[C@@]43C)[C@H](C)[C@@H]2N(CCNC(=O)CCc2ccccc2)C1.

What is the InChIKey of N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide?

The InChIKey is FDODOIRVAGJLGA-DFEPTAKFSA-N. The full InChI is InChI=1S/C40H54N2O3/c1-5-28-21-36-38(42(25-28)20-19-41-37(44)14-11-29-9-7-6-8-10-29)27(3)40(45-36)18-16-32-33-13-12-30-22-31(43)15-17-39(30,4)35(33)23-34(32)26(2)24-40/h5-10,22,27-28,32-33,35-36,38H,1,11-21,23-25H2,2-4H3,(H,41,44)/t27-,28+,32+,33+,35+,36-,38+,39+,40+/m1/s1.

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

N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide has a molecular weight of 610.88 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3'R,3'aS,6'R,6aS,6bS,7'aR,9S,12aS,12bR)-6'-ethenyl-3',11,12b-trimethyl-3-oxospiro[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]-4'-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 143831362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).