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

C28H41NO3 — CID 143196290

About (3'R,3'aS,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 143196290) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is (3'R,3'aS,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
• PubChem CID: 143196290
• Molecular Formula: C28H41NO3
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.31
• IUPAC Name: (3'R,3'aS,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CCC2(C1)OC1C[C@H](C)CN(O)[C@H]1[C@H]2C
• InChI: InChI=1S/C28H41NO3/c1-16-11-25-26(29(31)15-16)18(3)28(32-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h12,16,18,21-22,24-26,31H,5-11,13-15H2,1-4H3/t16-,18+,21-,22-,24-,25?,26-,27-,28?/m0/s1
• InChIKey: NSLBSMGYDZEGNV-YOAJDQRKSA-N
• XLogP: 5.70
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	5.70
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 (3'R,3'aS,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 143196290) is (3'R,3'aS,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CCC2(C1)OC1C[C@H](C)CN(O)[C@H]1[C@H]2C.

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

The InChIKey is NSLBSMGYDZEGNV-YOAJDQRKSA-N. The full InChI is InChI=1S/C28H41NO3/c1-16-11-25-26(29(31)15-16)18(3)28(32-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h12,16,18,21-22,24-26,31H,5-11,13-15H2,1-4H3/t16-,18+,21-,22-,24-,25?,26-,27-,28?/m0/s1.

What are the key properties of (3'R,3'aS,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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 439.64 g/mol, XLogP of 5.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,3'aS,6'S,6aS,6bS,12aS,12bR)-4'-hydroxy-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-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 143196290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).