13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C42H50O9 — CID 162867288

About 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162867288) has the molecular formula C42H50O9 and a molecular weight of 698.85 g/mol. Its IUPAC name is 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 162867288
• Molecular Formula: C42H50O9
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.35
• IUPAC Name: 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321
• InChI: InChI=1S/C42H50O9/c1-37(2)30-29(43)31(44)41(27-13-9-12-25(21-27)20-24-10-5-4-6-11-24)28(40(30)23-48-36(46)39(35(40)51-37)16-7-8-17-39)14-18-38(3)32(26-15-19-47-22-26)49-34(45)33-42(38,41)50-33/h4-6,10-11,15,19,22,25,27-28,30-33,35,44H,7-9,12-14,16-18,20-21,23H2,1-3H3
• InChIKey: JZHNDHYCIGBDBT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The IUPAC name of 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162867288) is 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

What is the SMILES notation for 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The canonical SMILES for 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C2CCCC(Cc4ccccc4)C2)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321.

What is the InChIKey of 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The InChIKey is JZHNDHYCIGBDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O9/c1-37(2)30-29(43)31(44)41(27-13-9-12-25(21-27)20-24-10-5-4-6-11-24)28(40(30)23-48-36(46)39(35(40)51-37)16-7-8-17-39)14-18-38(3)32(26-15-19-47-22-26)49-34(45)33-42(38,41)50-33/h4-6,10-11,15,19,22,25,27-28,30-33,35,44H,7-9,12-14,16-18,20-21,23H2,1-3H3.

What are the key properties of 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 698.85 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162867288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).