(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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]

C40H51NO4S — CID 44512539

About (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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]

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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] (PubChem CID 44512539) has the molecular formula C40H51NO4S and a molecular weight of 641.92 g/mol. Its IUPAC name is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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].

Molecular Properties

• Compound Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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]
• PubChem CID: 44512539
• Molecular Formula: C40H51NO4S
• Molecular Weight: 641.92 g/mol
• Exact Mass: 641.35
• IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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]
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](OCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(S(=O)(=O)c3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C40H51NO4S/c1-26-21-37-38(41(24-26)46(42,43)32-13-9-6-10-14-32)28(3)40(45-37)20-18-33-34-16-15-30-22-31(44-25-29-11-7-5-8-12-29)17-19-39(30,4)36(34)23-35(33)27(40)2/h5-15,26,28,31,33-34,36-38H,16-25H2,1-4H3/t26-,28+,31-,33-,34-,36-,37+,38-,39-,40-/m0/s1
• InChIKey: UDUJUMNYJPUFPZ-VEMCGTRWSA-N
• XLogP: 8.33
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.92
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
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,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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]?

The IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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] (CID 44512539) is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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].

What is the SMILES notation for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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]?

The canonical SMILES for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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] is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](OCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(S(=O)(=O)c3ccccc3)[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)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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]?

The InChIKey is UDUJUMNYJPUFPZ-VEMCGTRWSA-N. The full InChI is InChI=1S/C40H51NO4S/c1-26-21-37-38(41(24-26)46(42,43)32-13-9-6-10-14-32)28(3)40(45-37)20-18-33-34-16-15-30-22-31(44-25-29-11-7-5-8-12-29)17-19-39(30,4)36(34)23-35(33)27(40)2/h5-15,26,28,31,33-34,36-38H,16-25H2,1-4H3/t26-,28+,31-,33-,34-,36-,37+,38-,39-,40-/m0/s1.

What are the key properties of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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]?

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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] has a molecular weight of 641.92 g/mol, XLogP of 8.33, 5 rotatable bonds, 0 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,9R,11aS,11bR)-4'-(benzenesulfonyl)-3',6',10,11b-tetramethyl-3-phenylmethoxyspiro[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] is sourced from PubChem (CID 44512539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).