benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

C45H60N2O5 — CID 146047843

About benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (PubChem CID 146047843) has the molecular formula C45H60N2O5 and a molecular weight of 708.98 g/mol. Its IUPAC name is benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
• PubChem CID: 146047843
• Molecular Formula: C45H60N2O5
• Molecular Weight: 708.98 g/mol
• Exact Mass: 708.45
• IUPAC Name: benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
• SMILES: CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](OC(=O)CNCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C45H60N2O5/c1-29-21-40-42(47(27-29)43(49)50-28-33-13-9-6-10-14-33)31(3)45(52-40)20-18-36-37-16-15-34-22-35(51-41(48)26-46-25-32-11-7-5-8-12-32)17-19-44(34,4)39(37)23-38(36)30(2)24-45/h5-14,29,31,34-37,39-40,42,46H,15-28H2,1-4H3/t29-,31+,34+,35+,36-,37-,39-,40+,42-,44-,45-/m0/s1
• InChIKey: DEKZSQYAEWRBCK-MPRNAZGESA-N
• XLogP: 8.86
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.98
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The IUPAC name of benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (CID 146047843) is benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.

What is the SMILES notation for benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The canonical SMILES for benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](OC(=O)CNCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The InChIKey is DEKZSQYAEWRBCK-MPRNAZGESA-N. The full InChI is InChI=1S/C45H60N2O5/c1-29-21-40-42(47(27-29)43(49)50-28-33-13-9-6-10-14-33)31(3)45(52-40)20-18-36-37-16-15-34-22-35(51-41(48)26-46-25-32-11-7-5-8-12-32)17-19-44(34,4)39(37)23-38(36)30(2)24-45/h5-14,29,31,34-37,39-40,42,46H,15-28H2,1-4H3/t29-,31+,34+,35+,36-,37-,39-,40+,42-,44-,45-/m0/s1.

What are the key properties of benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate has a molecular weight of 708.98 g/mol, XLogP of 8.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-[2-(benzylamino)acetyl]oxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is sourced from PubChem (CID 146047843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).