N-[2-[(3'R,3'aS,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-phenylpropanamide

C40H58N2O3 — CID 129190860

About N-[2-[(3'R,3'aS,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-phenylpropanamide (PubChem CID 129190860) has the molecular formula C40H58N2O3 and a molecular weight of 614.92 g/mol. Its IUPAC name is N-[2-[(3'R,3'aS,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-phenylpropanamide
• PubChem CID: 129190860
• Molecular Formula: C40H58N2O3
• Molecular Weight: 614.92 g/mol
• Exact Mass: 614.44
• IUPAC Name: N-[2-[(3'R,3'aS,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-phenylpropanamide
• SMILES: CC1=C2C[C@H]3C(CC[C@@H]4CC(=O)CC[C@@]43C)C2(C)CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)CCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C40H58N2O3/c1-26-21-35-37(42(25-26)20-19-41-36(44)14-11-29-9-7-6-8-10-29)28(3)40(45-35)18-17-39(5)32-13-12-30-22-31(43)15-16-38(30,4)34(32)23-33(39)27(2)24-40/h6-10,26,28,30,32,34-35,37H,11-25H2,1-5H3,(H,41,44)/t26-,28+,30+,32?,34-,35+,37-,38-,39?,40-/m0/s1
• InChIKey: MBIOBROSJJNDOZ-QHYXRDMASA-N
• XLogP: 7.53
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.92
LogP ≤ 5	7.53
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,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-phenylpropanamide (CID 129190860) is N-[2-[(3'R,3'aS,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-phenylpropanamide is CC1=C2C[C@H]3C(CC[C@@H]4CC(=O)CC[C@@]43C)C2(C)CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)CCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of N-[2-[(3'R,3'aS,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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 MBIOBROSJJNDOZ-QHYXRDMASA-N. The full InChI is InChI=1S/C40H58N2O3/c1-26-21-35-37(42(25-26)20-19-41-36(44)14-11-29-9-7-6-8-10-29)28(3)40(45-35)18-17-39(5)32-13-12-30-22-31(43)15-16-38(30,4)34(32)23-33(39)27(2)24-40/h6-10,26,28,30,32,34-35,37H,11-25H2,1-5H3,(H,41,44)/t26-,28+,30+,32?,34-,35+,37-,38-,39?,40-/m0/s1.

What are the key properties of N-[2-[(3'R,3'aS,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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 614.92 g/mol, XLogP of 7.53, 6 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,4aR,6'S,7'aR,9S,12aS,12bS)-3',6',6b,11,12b-pentamethyl-3-oxospiro[1,2,4,4a,5,6,6a,7,8,10,12,12a-dodecahydronaphtho[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 129190860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).