13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C36H48O9 — CID 162841194

IUPAC13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCCCCCc1occc1C1OC(=O)C2OC23C1(C)CCC1C24COC(=O)CC2OC(C)(C)C4C(=O)C(O)C13C1CCCCC1
InChIInChI=1S/C36H48O9/c1-5-6-8-13-22-21(15-17-41-22)29-33(4)16-14-23-34-19-42-25(37)18-24(34)44-32(2,3)27(34)26(38)28(39)35(23,20-11-9-7-10-12-20)36(33)30(45-36)31(40)43-29/h15,17,20,23-24,27-30,39H,5-14,16,18-19H2,1-4H3
InChIKeyNFBDMXLHHCEQOS-UHFFFAOYSA-N
MW624.77 g/mol
LogP5.40
Rot. Bonds6

About 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162841194) has the molecular formula C36H48O9 and a molecular weight of 624.77 g/mol. Its IUPAC name is 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

Compound Name13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID162841194
Molecular FormulaC36H48O9
Molecular Weight624.77 g/mol
Exact Mass624.33
IUPAC Name13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCCCCCc1occc1C1OC(=O)C2OC23C1(C)CCC1C24COC(=O)CC2OC(C)(C)C4C(=O)C(O)C13C1CCCCC1
InChIInChI=1S/C36H48O9/c1-5-6-8-13-22-21(15-17-41-22)29-33(4)16-14-23-34-19-42-25(37)18-24(34)44-32(2,3)27(34)26(38)28(39)35(23,20-11-9-7-10-12-20)36(33)30(45-36)31(40)43-29/h15,17,20,23-24,27-30,39H,5-14,16,18-19H2,1-4H3
InChIKeyNFBDMXLHHCEQOS-UHFFFAOYSA-N
XLogP5.40
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The IUPAC name of 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162841194) is 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.
What is the SMILES notation for 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The canonical SMILES for 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CCCCCc1occc1C1OC(=O)C2OC23C1(C)CCC1C24COC(=O)CC2OC(C)(C)C4C(=O)C(O)C13C1CCCCC1.
What is the InChIKey of 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is NFBDMXLHHCEQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O9/c1-5-6-8-13-22-21(15-17-41-22)29-33(4)16-14-23-34-19-42-25(37)18-24(34)44-32(2,3)27(34)26(38)28(39)35(23,20-11-9-7-10-12-20)36(33)30(45-36)31(40)43-29/h15,17,20,23-24,27-30,39H,5-14,16,18-19H2,1-4H3.
What are the key properties of 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 624.77 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162841194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).