(3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C32H52N2O2 — CID 90138747

About (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

(3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 90138747) has the molecular formula C32H52N2O2 and a molecular weight of 496.78 g/mol. Its IUPAC name is (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

Molecular Properties

• Compound Name: (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• PubChem CID: 90138747
• Molecular Formula: C32H52N2O2
• Molecular Weight: 496.78 g/mol
• Exact Mass: 496.40
• IUPAC Name: (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• SMILES: CC1=C2C[C@H]3C(CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCN(C)C)[C@H]1[C@H]2C
• InChI: InChI=1S/C32H52N2O2/c1-20-15-29-30(34(19-20)14-13-33(5)6)22(3)32(36-29)12-10-25-26-8-7-23-16-24(35)9-11-31(23,4)28(26)17-27(25)21(2)18-32/h20,22-23,25-26,28-30H,7-19H2,1-6H3/t20-,22+,23+,25-,26?,28-,29+,30-,31-,32-/m0/s1
• InChIKey: POFBKYNDHOKPQR-RFLVITGTSA-N
• XLogP: 5.95
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.78
LogP ≤ 5	5.95
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 (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The IUPAC name of (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 90138747) is (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

What is the SMILES notation for (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The canonical SMILES for (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is CC1=C2C[C@H]3C(CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCN(C)C)[C@H]1[C@H]2C.

What is the InChIKey of (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

The InChIKey is POFBKYNDHOKPQR-RFLVITGTSA-N. The full InChI is InChI=1S/C32H52N2O2/c1-20-15-29-30(34(19-20)14-13-33(5)6)22(3)32(36-29)12-10-25-26-8-7-23-16-24(35)9-11-31(23,4)28(26)17-27(25)21(2)18-32/h20,22-23,25-26,28-30H,7-19H2,1-6H3/t20-,22+,23+,25-,26?,28-,29+,30-,31-,32-/m0/s1.

What are the key properties of (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?

(3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one has a molecular weight of 496.78 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is sourced from PubChem (CID 90138747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).