4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]

C34H49NO — CID 178120239

IUPAC4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]
SMILESCC1=C2CC3C(CCC4CCCCC43C)C2CCC2(C1)OC1CCCN(Cc3ccccc3)C1C2C
InChIInChI=1S/C34H49NO/c1-23-21-34(24(2)32-31(36-34)13-9-19-35(32)22-25-10-5-4-6-11-25)18-16-27-28-15-14-26-12-7-8-17-33(26,3)30(28)20-29(23)27/h4-6,10-11,24,26-28,30-32H,7-9,12-22H2,1-3H3
InChIKeyKQLPLPSQBZWSAC-UHFFFAOYSA-N
MW487.77 g/mol
LogP8.17
Rot. Bonds2

About 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]

4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] (PubChem CID 178120239) has the molecular formula C34H49NO and a molecular weight of 487.77 g/mol. Its IUPAC name is 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine].

Molecular Properties

Compound Name4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]
PubChem CID178120239
Molecular FormulaC34H49NO
Molecular Weight487.77 g/mol
Exact Mass487.38
IUPAC Name4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]
SMILESCC1=C2CC3C(CCC4CCCCC43C)C2CCC2(C1)OC1CCCN(Cc3ccccc3)C1C2C
InChIInChI=1S/C34H49NO/c1-23-21-34(24(2)32-31(36-34)13-9-19-35(32)22-25-10-5-4-6-11-25)18-16-27-28-15-14-26-12-7-8-17-33(26,3)30(28)20-29(23)27/h4-6,10-11,24,26-28,30-32H,7-9,12-22H2,1-3H3
InChIKeyKQLPLPSQBZWSAC-UHFFFAOYSA-N
XLogP8.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]?
The IUPAC name of 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] (CID 178120239) is 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine].
What is the SMILES notation for 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]?
The canonical SMILES for 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] is CC1=C2CC3C(CCC4CCCCC43C)C2CCC2(C1)OC1CCCN(Cc3ccccc3)C1C2C.
What is the InChIKey of 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]?
The InChIKey is KQLPLPSQBZWSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO/c1-23-21-34(24(2)32-31(36-34)13-9-19-35(32)22-25-10-5-4-6-11-25)18-16-27-28-15-14-26-12-7-8-17-33(26,3)30(28)20-29(23)27/h4-6,10-11,24,26-28,30-32H,7-9,12-22H2,1-3H3.
What are the key properties of 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]?
4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] has a molecular weight of 487.77 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-benzyl-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine] is sourced from PubChem (CID 178120239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).