N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide

C41H58N2O4 — CID 159307010

About N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide

N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide (PubChem CID 159307010) has the molecular formula C41H58N2O4 and a molecular weight of 642.93 g/mol. Its IUPAC name is N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide
• PubChem CID: 159307010
• Molecular Formula: C41H58N2O4
• Molecular Weight: 642.93 g/mol
• Exact Mass: 642.44
• IUPAC Name: N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCCC(=O)CNC(=O)CCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C41H58N2O4/c1-26-21-37-39(43(25-26)20-8-11-32(45)24-42-38(46)15-12-29-9-6-5-7-10-29)28(3)41(47-37)19-17-33-34-14-13-30-22-31(44)16-18-40(30,4)36(34)23-35(33)27(41)2/h5-7,9-10,13,26,28,31,33-34,36-37,39,44H,8,11-12,14-25H2,1-4H3,(H,42,46)/t26-,28+,31-,33-,34-,36-,37+,39-,40-,41-/m0/s1
• InChIKey: LCAUGPUOORIUPK-SBRRICHFSA-N
• XLogP: 6.81
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	6.81
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-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide?

The IUPAC name of N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide (CID 159307010) is N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide.

What is the SMILES notation for N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide?

The canonical SMILES for N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCCC(=O)CNC(=O)CCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide?

The InChIKey is LCAUGPUOORIUPK-SBRRICHFSA-N. The full InChI is InChI=1S/C41H58N2O4/c1-26-21-37-39(43(25-26)20-8-11-32(45)24-42-38(46)15-12-29-9-6-5-7-10-29)28(3)41(47-37)19-17-33-34-14-13-30-22-31(44)16-18-40(30,4)36(34)23-35(33)27(41)2/h5-7,9-10,13,26,28,31,33-34,36-37,39,44H,8,11-12,14-25H2,1-4H3,(H,42,46)/t26-,28+,31-,33-,34-,36-,37+,39-,40-,41-/m0/s1.

What are the key properties of N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide?

N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide has a molecular weight of 642.93 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxopentyl]-3-phenylpropanamide is sourced from PubChem (CID 159307010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).