(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one

C29H38F3NO4 — CID 59821877

About (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one (PubChem CID 59821877) has the molecular formula C29H38F3NO4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one.

Molecular Properties

• Compound Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one
• PubChem CID: 59821877
• Molecular Formula: C29H38F3NO4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one
• SMILES: CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(C(=O)C(F)(F)F)[C@H]1[C@H]2C
• InChI: InChI=1S/C29H38F3NO4/c1-14-11-21-24(33(13-14)26(36)29(30,31)32)16(3)28(37-21)10-8-19-20-6-5-17-12-18(34)7-9-27(17,4)23(20)25(35)22(19)15(28)2/h5,14,16,18-21,23-24,34H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,27-,28?/m0/s1
• InChIKey: JXUMNPRZXMFOJH-MQNWSNKSSA-N
• XLogP: 4.98
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one?

The IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one (CID 59821877) is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one.

What is the SMILES notation for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one?

The canonical SMILES for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one is CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(C(=O)C(F)(F)F)[C@H]1[C@H]2C.

What is the InChIKey of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one?

The InChIKey is JXUMNPRZXMFOJH-MQNWSNKSSA-N. The full InChI is InChI=1S/C29H38F3NO4/c1-14-11-21-24(33(13-14)26(36)29(30,31)32)16(3)28(37-21)10-8-19-20-6-5-17-12-18(34)7-9-27(17,4)23(20)25(35)22(19)15(28)2/h5,14,16,18-21,23-24,34H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,27-,28?/m0/s1.

What are the key properties of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one?

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one has a molecular weight of 521.62 g/mol, XLogP of 4.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-4'-(2,2,2-trifluoroacetyl)spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one is sourced from PubChem (CID 59821877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).