1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C38H54N4O3 — CID 44540456

About 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone

1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 44540456) has the molecular formula C38H54N4O3 and a molecular weight of 614.88 g/mol. Its IUPAC name is 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 44540456
• Molecular Formula: C38H54N4O3
• Molecular Weight: 614.88 g/mol
• Exact Mass: 614.42
• IUPAC Name: 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone
• 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(C(=O)CN3CCN(c4ccccn4)CC3)[C@H]1[C@H]2C
• InChI: InChI=1S/C38H54N4O3/c1-24-19-33-36(42(22-24)35(44)23-40-15-17-41(18-16-40)34-7-5-6-14-39-34)26(3)38(45-33)13-11-29-30-9-8-27-20-28(43)10-12-37(27,4)32(30)21-31(29)25(38)2/h5-8,14,24,26,28-30,32-33,36,43H,9-13,15-23H2,1-4H3/t24-,26+,28-,29-,30-,32-,33+,36-,37-,38-/m0/s1
• InChIKey: SURRQTCFAPCKTO-XNGWTBNDSA-N
• XLogP: 5.46
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.88
LogP ≤ 5	5.46
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 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 44540456) is 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone 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(C(=O)CN3CCN(c4ccccn4)CC3)[C@H]1[C@H]2C.

What is the InChIKey of 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is SURRQTCFAPCKTO-XNGWTBNDSA-N. The full InChI is InChI=1S/C38H54N4O3/c1-24-19-33-36(42(22-24)35(44)23-40-15-17-41(18-16-40)34-7-5-6-14-39-34)26(3)38(45-33)13-11-29-30-9-8-27-20-28(43)10-12-37(27,4)32(30)21-31(29)25(38)2/h5-8,14,24,26,28-30,32-33,36,43H,9-13,15-23H2,1-4H3/t24-,26+,28-,29-,30-,32-,33+,36-,37-,38-/m0/s1.

What are the key properties of 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 614.88 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 44540456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).