(3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one

C27H41NO4 — CID 162931229

About (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one

(3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one (PubChem CID 162931229) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one.

Molecular Properties

• Compound Name: (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
• PubChem CID: 162931229
• Molecular Formula: C27H41NO4
• Molecular Weight: 443.63 g/mol
• Exact Mass: 443.30
• IUPAC Name: (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
• SMILES: CC1=C2[C@@H](O)[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]34C)[C@@H]2CC[C@]12O[C@@H]1C[C@@H](C)CN[C@H]1[C@H]2C
• InChI: InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15-,16+,17+,18+,19-,21-,23-,24+,25-,26-,27+/m1/s1
• InChIKey: NURPXYQPDMVKOY-IAGVWWGSSA-N
• XLogP: 3.23
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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 (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one?

The IUPAC name of (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one (CID 162931229) is (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one.

What is the SMILES notation for (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one?

The canonical SMILES for (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one is CC1=C2[C@@H](O)[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]34C)[C@@H]2CC[C@]12O[C@@H]1C[C@@H](C)CN[C@H]1[C@H]2C.

What is the InChIKey of (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one?

The InChIKey is NURPXYQPDMVKOY-IAGVWWGSSA-N. The full InChI is InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15-,16+,17+,18+,19-,21-,23-,24+,25-,26-,27+/m1/s1.

What are the key properties of (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one?

(3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one has a molecular weight of 443.63 g/mol, XLogP of 3.23, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,3'aS,4aS,6'R,6aS,6bS,7'aR,9R,11S,11aS,11bS)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one is sourced from PubChem (CID 162931229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).