(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol

C38H56N4O2 — CID 44539688

About (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol (PubChem CID 44539688) has the molecular formula C38H56N4O2 and a molecular weight of 600.89 g/mol. Its IUPAC name is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol.

Molecular Properties

• Compound Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol
• PubChem CID: 44539688
• Molecular Formula: C38H56N4O2
• Molecular Weight: 600.89 g/mol
• Exact Mass: 600.44
• IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol
• 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(CCN3CCN(c4ccccn4)CC3)[C@H]1[C@H]2C
• InChI: InChI=1S/C38H56N4O2/c1-25-21-34-36(42(24-25)20-17-40-15-18-41(19-16-40)35-7-5-6-14-39-35)27(3)38(44-34)13-11-30-31-9-8-28-22-29(43)10-12-37(28,4)33(31)23-32(30)26(38)2/h5-8,14,25,27,29-31,33-34,36,43H,9-13,15-24H2,1-4H3/t25-,27+,29-,30-,31-,33-,34+,36-,37-,38-/m0/s1
• InChIKey: UGSXSXXLBHHVLA-FGLUOEODSA-N
• XLogP: 5.93
• TPSA: 52.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.89
LogP ≤ 5	5.93
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 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol?

The IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol (CID 44539688) is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol.

What is the SMILES notation for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol?

The canonical SMILES for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol 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(CCN3CCN(c4ccccn4)CC3)[C@H]1[C@H]2C.

What is the InChIKey of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol?

The InChIKey is UGSXSXXLBHHVLA-FGLUOEODSA-N. The full InChI is InChI=1S/C38H56N4O2/c1-25-21-34-36(42(24-25)20-17-40-15-18-41(19-16-40)35-7-5-6-14-39-35)27(3)38(44-34)13-11-30-31-9-8-28-22-29(43)10-12-37(28,4)33(31)23-32(30)26(38)2/h5-8,14,25,27,29-31,33-34,36,43H,9-13,15-24H2,1-4H3/t25-,27+,29-,30-,31-,33-,34+,36-,37-,38-/m0/s1.

What are the key properties of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol?

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol has a molecular weight of 600.89 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-4'-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]spiro[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]-3-ol is sourced from PubChem (CID 44539688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).