N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide

C40H55N3O4 — CID 123421291

About N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide

N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 123421291) has the molecular formula C40H55N3O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 123421291
• Molecular Formula: C40H55N3O4
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.42
• IUPAC Name: N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCNC(=O)CNC(=O)CCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C40H55N3O4/c1-25-20-35-38(43(24-25)19-18-41-37(46)23-42-36(45)13-10-28-8-6-5-7-9-28)27(3)40(47-35)17-15-31-32-12-11-29-21-30(44)14-16-39(29,4)34(32)22-33(31)26(40)2/h5-9,11,25,27,31-32,34-35,38H,10,12-24H2,1-4H3,(H,41,46)(H,42,45)/t25-,27+,31-,32-,34-,35+,38-,39-,40-/m0/s1
• InChIKey: DNYDQWKASJDFDJ-DESMFMRBSA-N
• XLogP: 5.79
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide (CID 123421291) is N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide is CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCNC(=O)CNC(=O)CCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is DNYDQWKASJDFDJ-DESMFMRBSA-N. The full InChI is InChI=1S/C40H55N3O4/c1-25-20-35-38(43(24-25)19-18-41-37(46)23-42-36(45)13-10-28-8-6-5-7-9-28)27(3)40(47-35)17-15-31-32-12-11-29-21-30(44)14-16-39(29,4)34(32)22-33(31)26(40)2/h5-9,11,25,27,31-32,34-35,38H,10,12-24H2,1-4H3,(H,41,46)(H,42,45)/t25-,27+,31-,32-,34-,35+,38-,39-,40-/m0/s1.

What are the key properties of N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide?

N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 641.90 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 123421291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).