(3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one

C27H39NO2 — CID 68736491

About (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one

(3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one (PubChem CID 68736491) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one.

Molecular Properties

• Compound Name: (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
• PubChem CID: 68736491
• Molecular Formula: C27H39NO2
• Molecular Weight: 409.61 g/mol
• Exact Mass: 409.30
• IUPAC Name: (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
• SMILES: CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1CCCN[C@H]1[C@H]2C
• InChI: InChI=1S/C27H39NO2/c1-16-15-27(17(2)25-24(30-27)5-4-12-28-25)11-9-20-21-7-6-18-13-19(29)8-10-26(18,3)23(21)14-22(16)20/h13,17,20-21,23-25,28H,4-12,14-15H2,1-3H3/t17-,20+,21+,23+,24-,25+,26+,27+/m1/s1
• InChIKey: CTVQKYBECLKQCS-RRBOPVCYSA-N
• XLogP: 5.35
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?

The IUPAC name of (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one (CID 68736491) is (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one.

What is the SMILES notation for (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?

The canonical SMILES for (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one is CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1CCCN[C@H]1[C@H]2C.

What is the InChIKey of (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?

The InChIKey is CTVQKYBECLKQCS-RRBOPVCYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-16-15-27(17(2)25-24(30-27)5-4-12-28-25)11-9-20-21-7-6-18-13-19(29)8-10-26(18,3)23(21)14-22(16)20/h13,17,20-21,23-25,28H,4-12,14-15H2,1-3H3/t17-,20+,21+,23+,24-,25+,26+,27+/m1/s1.

What are the key properties of (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?

(3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one has a molecular weight of 409.61 g/mol, XLogP of 5.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,3'aS,6aS,6bS,7'aR,9S,12aS,12bR)-3',11,12b-trimethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one is sourced from PubChem (CID 68736491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).